TY  - JOUR
AU  - Lazić, Anita
AU  - Radovanović, Lidija
AU  - Rogan, Jelena
AU  - Valentić, Nataša
AU  - Đorđević, Ivana
AU  - Trišović, Nemanja
PY  - 2024-08
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/7435
AB  - Providing structural information on drug-like compounds is a significant step in efforts to develop innovative drugs with balanced solubility, cell permeability and target binding. In this paper, a new cyclohexane-5-spirohydantoin tethered with a 4‑tert-butylbenzoyl group was synthesized and its crystal structure was determined using the single crystal X-ray diffraction. The Hirshfeld surface analysis was used to gain a preliminary insight into the proportion and nature of the intermolecular interactions in the crystal structure, while their quantitative description is further presented in terms of a systematic analysis of dimeric motifs representing different recognition modes. A combination of N–H∙∙∙O and C(sp3)–H∙∙∙O hydrogen bonds, C(sp3)–H∙∙∙π, lone-pair∙∙∙π and π∙∙∙π stacking interactions links the molecules into a bilayer having two carbonyl O atoms exposed to the exterior. Further stacking of the bilayers occurs through C(sp3)–H∙∙∙O hydrogen bonds involving these O atoms as acceptors, C(sp3)–H∙∙∙π and π∙∙∙π stacking interactions between the phenyl groups. The molecular electrostatic potential surface map reveals that the carbonyl O atoms of the hydantoin ring and the phenyl ring are electrophilic centers, while the N1–H1 group is a nucleophilic center. The calculated HOMO and LUMO energies were used to semiquantitatively estimate the global reactivity descriptors suggesting the soft nature of the molecule.
PB  - Elsevier B.V.
T2  - Journal of Molecular Structure
T1  - Crystallographic and theoretical analysis of a spirohydantoin derivative: 3-(4‑tert-butylbenzoyl)-1,3-diazaspiro[4.5]decane-2,4‑dione
SP  - 138234
VL  - 1310
DO  - 10.1016/j.molstruc.2024.138234
ER  - 

@article{
author = "Lazić, Anita and Radovanović, Lidija and Rogan, Jelena and Valentić, Nataša and Đorđević, Ivana and Trišović, Nemanja",
year = "2024-08",
abstract = "Providing structural information on drug-like compounds is a significant step in efforts to develop innovative drugs with balanced solubility, cell permeability and target binding. In this paper, a new cyclohexane-5-spirohydantoin tethered with a 4‑tert-butylbenzoyl group was synthesized and its crystal structure was determined using the single crystal X-ray diffraction. The Hirshfeld surface analysis was used to gain a preliminary insight into the proportion and nature of the intermolecular interactions in the crystal structure, while their quantitative description is further presented in terms of a systematic analysis of dimeric motifs representing different recognition modes. A combination of N–H∙∙∙O and C(sp3)–H∙∙∙O hydrogen bonds, C(sp3)–H∙∙∙π, lone-pair∙∙∙π and π∙∙∙π stacking interactions links the molecules into a bilayer having two carbonyl O atoms exposed to the exterior. Further stacking of the bilayers occurs through C(sp3)–H∙∙∙O hydrogen bonds involving these O atoms as acceptors, C(sp3)–H∙∙∙π and π∙∙∙π stacking interactions between the phenyl groups. The molecular electrostatic potential surface map reveals that the carbonyl O atoms of the hydantoin ring and the phenyl ring are electrophilic centers, while the N1–H1 group is a nucleophilic center. The calculated HOMO and LUMO energies were used to semiquantitatively estimate the global reactivity descriptors suggesting the soft nature of the molecule.",
publisher = "Elsevier B.V.",
journal = "Journal of Molecular Structure",
title = "Crystallographic and theoretical analysis of a spirohydantoin derivative: 3-(4‑tert-butylbenzoyl)-1,3-diazaspiro[4.5]decane-2,4‑dione",
pages = "138234",
volume = "1310",
doi = "10.1016/j.molstruc.2024.138234"
}

Lazić, A., Radovanović, L., Rogan, J., Valentić, N., Đorđević, I.,& Trišović, N.. (2024-08). Crystallographic and theoretical analysis of a spirohydantoin derivative: 3-(4‑tert-butylbenzoyl)-1,3-diazaspiro[4.5]decane-2,4‑dione. in Journal of Molecular Structure
Elsevier B.V.., 1310, 138234.
https://doi.org/10.1016/j.molstruc.2024.138234

Lazić A, Radovanović L, Rogan J, Valentić N, Đorđević I, Trišović N. Crystallographic and theoretical analysis of a spirohydantoin derivative: 3-(4‑tert-butylbenzoyl)-1,3-diazaspiro[4.5]decane-2,4‑dione. in Journal of Molecular Structure. 2024;1310:138234.
doi:10.1016/j.molstruc.2024.138234 .

Lazić, Anita, Radovanović, Lidija, Rogan, Jelena, Valentić, Nataša, Đorđević, Ivana, Trišović, Nemanja, "Crystallographic and theoretical analysis of a spirohydantoin derivative: 3-(4‑tert-butylbenzoyl)-1,3-diazaspiro[4.5]decane-2,4‑dione" in Journal of Molecular Structure, 1310 (2024-08):138234,
https://doi.org/10.1016/j.molstruc.2024.138234 . .

TY  - CONF
AU  - Lazić, Anita M.
AU  - Radovanović, Lidija D.
AU  - Rogan, Jelena R.
AU  - Valentić, Nataša V.
AU  - Đorđević, Ivana S.
AU  - Trišović, Nemanja P.
PY  - 2024
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/7401
AB  - An analysis of structural features of new compounds with multiple hydrogen-bond donating and
accepting groups can enhance our understanding of development of supramolecular assemblies
with potential for application in life sciences. Using the quantum chemical calculations,
formation of the crystal structure of cyclohexane-5-spirohydantoin bearing a 4-tert-butylbenzoyl
group (Fig. 1) was analysed in terms of a number of dimeric motifs associated with
intermolecular interactions. The crystal structure retains the motif commonly found in hydantoin
derivatives, where two molecules related by inversion are linked by a pair of N‒H‧‧‧O
hydrogen bonds [1]. This motif is involved in two types of double chains, which further form a
layer. Together with the dispersion interactions (π‒π and hydrophobic), C‒H‧‧‧O interactions
act as the source of attraction between the layers. Intermolecular interactions were also
investigated using the Hirschfield surface analysis, enabling to additionally estimate quantitative
contributions of intermolecular interactions to the crystal packing.
PB  - COST Action CA21101 "COSY"
C3  - Book of abstracts / The 1st WG2 Virtual meeting of COST action CA21101 COSY "From quantum to classical dynamics of
isolated molecules and 3D materials", 6th February 2024, Belgrade, Serbia
T1  - Quantitative Crystal Structure Analysis of A Selected Spirohydantoin Derivative
SP  - 44
UR  - https://hdl.handle.net/21.15107/rcub_technorep_7401
ER  - 

@conference{
author = "Lazić, Anita M. and Radovanović, Lidija D. and Rogan, Jelena R. and Valentić, Nataša V. and Đorđević, Ivana S. and Trišović, Nemanja P.",
year = "2024",
abstract = "An analysis of structural features of new compounds with multiple hydrogen-bond donating and
accepting groups can enhance our understanding of development of supramolecular assemblies
with potential for application in life sciences. Using the quantum chemical calculations,
formation of the crystal structure of cyclohexane-5-spirohydantoin bearing a 4-tert-butylbenzoyl
group (Fig. 1) was analysed in terms of a number of dimeric motifs associated with
intermolecular interactions. The crystal structure retains the motif commonly found in hydantoin
derivatives, where two molecules related by inversion are linked by a pair of N‒H‧‧‧O
hydrogen bonds [1]. This motif is involved in two types of double chains, which further form a
layer. Together with the dispersion interactions (π‒π and hydrophobic), C‒H‧‧‧O interactions
act as the source of attraction between the layers. Intermolecular interactions were also
investigated using the Hirschfield surface analysis, enabling to additionally estimate quantitative
contributions of intermolecular interactions to the crystal packing.",
publisher = "COST Action CA21101 "COSY"",
journal = "Book of abstracts / The 1st WG2 Virtual meeting of COST action CA21101 COSY "From quantum to classical dynamics of
isolated molecules and 3D materials", 6th February 2024, Belgrade, Serbia",
title = "Quantitative Crystal Structure Analysis of A Selected Spirohydantoin Derivative",
pages = "44",
url = "https://hdl.handle.net/21.15107/rcub_technorep_7401"
}

Lazić, A. M., Radovanović, L. D., Rogan, J. R., Valentić, N. V., Đorđević, I. S.,& Trišović, N. P.. (2024). Quantitative Crystal Structure Analysis of A Selected Spirohydantoin Derivative. in Book of abstracts / The 1st WG2 Virtual meeting of COST action CA21101 COSY "From quantum to classical dynamics of
isolated molecules and 3D materials", 6th February 2024, Belgrade, Serbia
COST Action CA21101 "COSY"., 44.
https://hdl.handle.net/21.15107/rcub_technorep_7401

Lazić AM, Radovanović LD, Rogan JR, Valentić NV, Đorđević IS, Trišović NP. Quantitative Crystal Structure Analysis of A Selected Spirohydantoin Derivative. in Book of abstracts / The 1st WG2 Virtual meeting of COST action CA21101 COSY "From quantum to classical dynamics of
isolated molecules and 3D materials", 6th February 2024, Belgrade, Serbia. 2024;:44.
https://hdl.handle.net/21.15107/rcub_technorep_7401 .

Lazić, Anita M., Radovanović, Lidija D., Rogan, Jelena R., Valentić, Nataša V., Đorđević, Ivana S., Trišović, Nemanja P., "Quantitative Crystal Structure Analysis of A Selected Spirohydantoin Derivative" in Book of abstracts / The 1st WG2 Virtual meeting of COST action CA21101 COSY "From quantum to classical dynamics of
isolated molecules and 3D materials", 6th February 2024, Belgrade, Serbia (2024):44,
https://hdl.handle.net/21.15107/rcub_technorep_7401 .

TY  - DATA
AU  - Ljubić, Verica
AU  - Perendija, Jovana
AU  - Cvetković, Slobodan
AU  - Rogan, Jelena
AU  - Trivunac, Katarina
AU  - Stojanović, Marijana
AU  - Popović, Mina
PY  - 2024
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/7335
AB  - Nowadays, exopolysaccharides (EPS) produced from bacterial cells are manufactured for their use in different industries in the world, mainly in the food, pharmaceutical, and wastewater industries. The characteristics of EPS, such as being biodegradable, safe, high adsorption capacity, and reusable, make them significant and potential applications in the purification of contaminated water of heavy metals. In this study, the possible application in biosorption Ni2+ ions from contaminated water was assessed using this exopolysaccharide as a biosorbent. The new exopolysaccharide from the bacterial strain K. oxytoca J7 was extracted, isolated, and characterized using SEM, FTIR, XRD, TGA/DTG, and MALDI-TOF MS analysis. Likewise, the cytotoxic activity was performed for EPS from K. oxytoca J7 strain. The aim of this study was to investigate the possible application of non-toxic exopolysaccharide in the purification of contaminated water by removing Ni2+ ions. The results obtained from the biosorption study showed that the Langmuir model is well suited to describe the adsorption process of Ni2+ ions by EPS from K. oxytoca J7, with a maximum adsorption capacity of 269.97 mg g–1. The importance of this study is the possible use of natural nontoxic exopolysaccharide extracted from the pathogen microorganism, K. oxytoca J7, for the removal of Ni2+ ions from the contaminated water.
PB  - Springer
T2  - Journal of Polymers and the Environment
T1  - Supplementary material for the article: Ljubić, V.; Perendija, J.; Cvetković, S.; Rogan, J.; Trivunac, K.; Stojanović, M. ; Popović, M. Removal of Ni2+ ions from Contaminated Water by New Exopolysaccharide Extracted from K. oxytoca J7 as Biosorbent. Journal of Polymers and the Environment 2024, 32, 1105–1121. https://doi.org/10.1007/s10924-023-03031-5
EP  - 1121
SP  - 1105
VL  - 32
UR  - https://hdl.handle.net/21.15107/rcub_technorep_7335
ER  - 

@misc{
author = "Ljubić, Verica and Perendija, Jovana and Cvetković, Slobodan and Rogan, Jelena and Trivunac, Katarina and Stojanović, Marijana and Popović, Mina",
year = "2024",
abstract = "Nowadays, exopolysaccharides (EPS) produced from bacterial cells are manufactured for their use in different industries in the world, mainly in the food, pharmaceutical, and wastewater industries. The characteristics of EPS, such as being biodegradable, safe, high adsorption capacity, and reusable, make them significant and potential applications in the purification of contaminated water of heavy metals. In this study, the possible application in biosorption Ni2+ ions from contaminated water was assessed using this exopolysaccharide as a biosorbent. The new exopolysaccharide from the bacterial strain K. oxytoca J7 was extracted, isolated, and characterized using SEM, FTIR, XRD, TGA/DTG, and MALDI-TOF MS analysis. Likewise, the cytotoxic activity was performed for EPS from K. oxytoca J7 strain. The aim of this study was to investigate the possible application of non-toxic exopolysaccharide in the purification of contaminated water by removing Ni2+ ions. The results obtained from the biosorption study showed that the Langmuir model is well suited to describe the adsorption process of Ni2+ ions by EPS from K. oxytoca J7, with a maximum adsorption capacity of 269.97 mg g–1. The importance of this study is the possible use of natural nontoxic exopolysaccharide extracted from the pathogen microorganism, K. oxytoca J7, for the removal of Ni2+ ions from the contaminated water.",
publisher = "Springer",
journal = "Journal of Polymers and the Environment",
title = "Supplementary material for the article: Ljubić, V.; Perendija, J.; Cvetković, S.; Rogan, J.; Trivunac, K.; Stojanović, M. ; Popović, M. Removal of Ni2+ ions from Contaminated Water by New Exopolysaccharide Extracted from K. oxytoca J7 as Biosorbent. Journal of Polymers and the Environment 2024, 32, 1105–1121. https://doi.org/10.1007/s10924-023-03031-5",
pages = "1121-1105",
volume = "32",
url = "https://hdl.handle.net/21.15107/rcub_technorep_7335"
}

Ljubić, V., Perendija, J., Cvetković, S., Rogan, J., Trivunac, K., Stojanović, M.,& Popović, M.. (2024). Supplementary material for the article: Ljubić, V.; Perendija, J.; Cvetković, S.; Rogan, J.; Trivunac, K.; Stojanović, M. ; Popović, M. Removal of Ni2+ ions from Contaminated Water by New Exopolysaccharide Extracted from K. oxytoca J7 as Biosorbent. Journal of Polymers and the Environment 2024, 32, 1105–1121. https://doi.org/10.1007/s10924-023-03031-5. in Journal of Polymers and the Environment
Springer., 32, 1105-1121.
https://hdl.handle.net/21.15107/rcub_technorep_7335

Ljubić V, Perendija J, Cvetković S, Rogan J, Trivunac K, Stojanović M, Popović M. Supplementary material for the article: Ljubić, V.; Perendija, J.; Cvetković, S.; Rogan, J.; Trivunac, K.; Stojanović, M. ; Popović, M. Removal of Ni2+ ions from Contaminated Water by New Exopolysaccharide Extracted from K. oxytoca J7 as Biosorbent. Journal of Polymers and the Environment 2024, 32, 1105–1121. https://doi.org/10.1007/s10924-023-03031-5. in Journal of Polymers and the Environment. 2024;32:1105-1121.
https://hdl.handle.net/21.15107/rcub_technorep_7335 .

Ljubić, Verica, Perendija, Jovana, Cvetković, Slobodan, Rogan, Jelena, Trivunac, Katarina, Stojanović, Marijana, Popović, Mina, "Supplementary material for the article: Ljubić, V.; Perendija, J.; Cvetković, S.; Rogan, J.; Trivunac, K.; Stojanović, M. ; Popović, M. Removal of Ni2+ ions from Contaminated Water by New Exopolysaccharide Extracted from K. oxytoca J7 as Biosorbent. Journal of Polymers and the Environment 2024, 32, 1105–1121. https://doi.org/10.1007/s10924-023-03031-5" in Journal of Polymers and the Environment, 32 (2024):1105-1121,
https://hdl.handle.net/21.15107/rcub_technorep_7335 .

TY  - JOUR
AU  - Ljubić, Verica
AU  - Perendija, Jovana
AU  - Cvetković, Slobodan
AU  - Rogan, Jelena
AU  - Trivunac, Katarina
AU  - Stojanović, Marijana
AU  - Popović, Mina
PY  - 2024
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6609
AB  - Nowadays, exopolysaccharides (EPS) produced from bacterial cells are manufactured for their use in different industries in the world, mainly in the food, pharmaceutical, and wastewater industries. The characteristics of EPS, such as being biodegradable, safe, high adsorption capacity, and reusable, make them significant and potential applications in the purification of contaminated water of heavy metals. In this study, the possible application in biosorption Ni2+ ions from contaminated water was assessed using this exopolysaccharide as a biosorbent. The new exopolysaccharide from the bacterial strain K. oxytoca J7 was extracted, isolated, and characterized using SEM, FTIR, XRD, TGA/DTG, and MALDI-TOF MS analysis. Likewise, the cytotoxic activity was performed for EPS from K. oxytoca J7 strain. The aim of this study was to investigate the possible application of non-toxic exopolysaccharide in the purification of contaminated water by removing Ni2+ ions. The results obtained from the biosorption study showed that the Langmuir model is well suited to describe the adsorption process of Ni2+ ions by EPS from K. oxytoca J7, with a maximum adsorption capacity of 269.97 mg g–1. The importance of this study is the possible use of natural nontoxic exopolysaccharide extracted from the pathogen microorganism, K. oxytoca J7, for the removal of Ni2+ ions from the contaminated water.
PB  - Springer
T2  - Journal of Polymers and the Environment
T1  - Removal of Ni2+ ions from Contaminated Water by New Exopolysaccharide Extracted from K. oxytoca J7 as Biosorbent
EP  - 1121
SP  - 1105
VL  - 32
DO  - 10.1007/s10924-023-03031-5
ER  - 

@article{
author = "Ljubić, Verica and Perendija, Jovana and Cvetković, Slobodan and Rogan, Jelena and Trivunac, Katarina and Stojanović, Marijana and Popović, Mina",
year = "2024",
abstract = "Nowadays, exopolysaccharides (EPS) produced from bacterial cells are manufactured for their use in different industries in the world, mainly in the food, pharmaceutical, and wastewater industries. The characteristics of EPS, such as being biodegradable, safe, high adsorption capacity, and reusable, make them significant and potential applications in the purification of contaminated water of heavy metals. In this study, the possible application in biosorption Ni2+ ions from contaminated water was assessed using this exopolysaccharide as a biosorbent. The new exopolysaccharide from the bacterial strain K. oxytoca J7 was extracted, isolated, and characterized using SEM, FTIR, XRD, TGA/DTG, and MALDI-TOF MS analysis. Likewise, the cytotoxic activity was performed for EPS from K. oxytoca J7 strain. The aim of this study was to investigate the possible application of non-toxic exopolysaccharide in the purification of contaminated water by removing Ni2+ ions. The results obtained from the biosorption study showed that the Langmuir model is well suited to describe the adsorption process of Ni2+ ions by EPS from K. oxytoca J7, with a maximum adsorption capacity of 269.97 mg g–1. The importance of this study is the possible use of natural nontoxic exopolysaccharide extracted from the pathogen microorganism, K. oxytoca J7, for the removal of Ni2+ ions from the contaminated water.",
publisher = "Springer",
journal = "Journal of Polymers and the Environment",
title = "Removal of Ni2+ ions from Contaminated Water by New Exopolysaccharide Extracted from K. oxytoca J7 as Biosorbent",
pages = "1121-1105",
volume = "32",
doi = "10.1007/s10924-023-03031-5"
}

Ljubić, V., Perendija, J., Cvetković, S., Rogan, J., Trivunac, K., Stojanović, M.,& Popović, M.. (2024). Removal of Ni2+ ions from Contaminated Water by New Exopolysaccharide Extracted from K. oxytoca J7 as Biosorbent. in Journal of Polymers and the Environment
Springer., 32, 1105-1121.
https://doi.org/10.1007/s10924-023-03031-5

Ljubić V, Perendija J, Cvetković S, Rogan J, Trivunac K, Stojanović M, Popović M. Removal of Ni2+ ions from Contaminated Water by New Exopolysaccharide Extracted from K. oxytoca J7 as Biosorbent. in Journal of Polymers and the Environment. 2024;32:1105-1121.
doi:10.1007/s10924-023-03031-5 .

Ljubić, Verica, Perendija, Jovana, Cvetković, Slobodan, Rogan, Jelena, Trivunac, Katarina, Stojanović, Marijana, Popović, Mina, "Removal of Ni2+ ions from Contaminated Water by New Exopolysaccharide Extracted from K. oxytoca J7 as Biosorbent" in Journal of Polymers and the Environment, 32 (2024):1105-1121,
https://doi.org/10.1007/s10924-023-03031-5 . .

TY  - CONF
AU  - Lađarević, Jelena
AU  - Radovanović, Lidija
AU  - Mašulović, Aleksandra
AU  - Trišović, Nemanja
AU  - Lazić, Anita
AU  - Rogan, Jelena
AU  - Mijin, Dušan
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6727
AB  - Azo boje ce poslednjih decenija primenjuju u različitim oblastima zbog izuzetnih svojstava. Njihova primena je u velikoj meri povezana sa fenomenom azo- hidrazon tautomerije. Naime, određivanje strukturnog oblika azo boja je značajno kako sa teorijskog stanovišta, tako i iz tehničke perspektive jer azo i hidrazon tautomeri poseduju različita fizička i hemijska svojstva.
U ovom radu, sintetisana je azo boja (5-(2-hlorfenilazo)-3-cijano-1-etil-6- hidrokci-4-metil-2-piridon) i okarakterisana elementalnom analizom, NMR i ATR-FTIR spektroskopijom i rendgenskom strukturnom analizom (slika). Solvatohromna svojstva boje ispitana su UV-Vis spektroskopijom u različitim rastvaračima kako bi se utvrdio dominantan strukturni oblik boje. Kristalna struktura je pokazala da boja kristališe u obliku hidrzon tautomera. Stabilizacija kristalnog pakovanja ostvarena je posredstvom različitih nekovalentnih interakcija kao što cu C–H···O/N, π-π, slobodan elektronski par-π i Cl···O.
Kristalografski	podaci: C15H13ClN4O2, Mr = 316,74, trikliničan sistem, prostorna grupa P 1̅ , a = 7,9490(16),    b    =    8,9645(18),
c  =  11,697(2)  Å,  α  =  72,92(3),
β  =  83,59(3),  γ  =  66,77(3)  °,
V  =  732,1(3)  Å3,  Z  =  2, F(000) = 328, ρx = 1,437 g cm–3, µ(MoKα) = 0,274 mm–1, R1 = 0,0447 i S =
1,018 za utačnjenih 219 parametara i 1941 primećenih reflekcija sa I ≥ 2σ(I).
AB  - Tremendous progress in the application of azo dyes in various fields has been achieved over the past few decades due to their intriguing properties. Their application is closely related to the phenomenon of azo-hydrazone tautomerism. Determination of the structural isomer of the azo dyes is not only important from the theoretical standpoint but also from the technical perspective since azo and hydrazone tautomers have distinctive physical and chemical properties.
In this work, azo pyridone dye (5-(2-chlorophenylazo)-3-cyano-1-ethyl-6-hydroxy-4- methyl-2-pyridone) has been synthesized and characterized by elemental analysis, NMR and ATR-FTIR spectroscopy and single-crystal X-ray analysis (Figure). Solvatochromic properties of the dye have been investigated using UV-Vis spectroscopy in solvents of
different polarity in order to determine the dominant form in solvents.
The crystal structure of the dye shows that the dye crystallizes in the hydrazone form. The stabilization of the crystal packing is achieved by weak non- covalent interactions: C–H···O/N, π-π, lone pair-π and Cl O.
Crystal      data:       C15H13ClN4O2,
Mr = 316.74, triclinic, space group P1̅, a
=	7.9490(16),	b	=	8.9645(18),
c   =   11.697(2)   Å,   a   =   72.92(3),
β    =    83.59(3),    γ    =    66.77(3)    °, V = 732.1(3) Å3, Z = 2, F(000) = 328, ρx = 1.437 g cm–3, µ(MoKa) = 0.274 mm–1, R1 = 0.0447 and S = 1.018 for 219
refined parameters and 1941 observed reflections with I ≥ 2σ(I).
PB  - Beograd : Srpsko kristalografsko društvo
C3  - Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023
T1  - TAUTOMERIJA AZO PIRIDONSKIH BOJA: KRISTALNA STRUKTURA I SOLVATOHROMNA SVOJSTVA
T1  - TAUTOMERISM OF AZO PYRIDONE DYES: CRYSTAL STRUCTURE AND SOLVATOCHROMIC ANALYSIS
EP  - 19
SP  - 18
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6727
ER  - 

@conference{
author = "Lađarević, Jelena and Radovanović, Lidija and Mašulović, Aleksandra and Trišović, Nemanja and Lazić, Anita and Rogan, Jelena and Mijin, Dušan",
year = "2023",
abstract = "Azo boje ce poslednjih decenija primenjuju u različitim oblastima zbog izuzetnih svojstava. Njihova primena je u velikoj meri povezana sa fenomenom azo- hidrazon tautomerije. Naime, određivanje strukturnog oblika azo boja je značajno kako sa teorijskog stanovišta, tako i iz tehničke perspektive jer azo i hidrazon tautomeri poseduju različita fizička i hemijska svojstva.
U ovom radu, sintetisana je azo boja (5-(2-hlorfenilazo)-3-cijano-1-etil-6- hidrokci-4-metil-2-piridon) i okarakterisana elementalnom analizom, NMR i ATR-FTIR spektroskopijom i rendgenskom strukturnom analizom (slika). Solvatohromna svojstva boje ispitana su UV-Vis spektroskopijom u različitim rastvaračima kako bi se utvrdio dominantan strukturni oblik boje. Kristalna struktura je pokazala da boja kristališe u obliku hidrzon tautomera. Stabilizacija kristalnog pakovanja ostvarena je posredstvom različitih nekovalentnih interakcija kao što cu C–H···O/N, π-π, slobodan elektronski par-π i Cl···O.
Kristalografski	podaci: C15H13ClN4O2, Mr = 316,74, trikliničan sistem, prostorna grupa P 1̅ , a = 7,9490(16),    b    =    8,9645(18),
c  =  11,697(2)  Å,  α  =  72,92(3),
β  =  83,59(3),  γ  =  66,77(3)  °,
V  =  732,1(3)  Å3,  Z  =  2, F(000) = 328, ρx = 1,437 g cm–3, µ(MoKα) = 0,274 mm–1, R1 = 0,0447 i S =
1,018 za utačnjenih 219 parametara i 1941 primećenih reflekcija sa I ≥ 2σ(I)., Tremendous progress in the application of azo dyes in various fields has been achieved over the past few decades due to their intriguing properties. Their application is closely related to the phenomenon of azo-hydrazone tautomerism. Determination of the structural isomer of the azo dyes is not only important from the theoretical standpoint but also from the technical perspective since azo and hydrazone tautomers have distinctive physical and chemical properties.
In this work, azo pyridone dye (5-(2-chlorophenylazo)-3-cyano-1-ethyl-6-hydroxy-4- methyl-2-pyridone) has been synthesized and characterized by elemental analysis, NMR and ATR-FTIR spectroscopy and single-crystal X-ray analysis (Figure). Solvatochromic properties of the dye have been investigated using UV-Vis spectroscopy in solvents of
different polarity in order to determine the dominant form in solvents.
The crystal structure of the dye shows that the dye crystallizes in the hydrazone form. The stabilization of the crystal packing is achieved by weak non- covalent interactions: C–H···O/N, π-π, lone pair-π and Cl O.
Crystal      data:       C15H13ClN4O2,
Mr = 316.74, triclinic, space group P1̅, a
=	7.9490(16),	b	=	8.9645(18),
c   =   11.697(2)   Å,   a   =   72.92(3),
β    =    83.59(3),    γ    =    66.77(3)    °, V = 732.1(3) Å3, Z = 2, F(000) = 328, ρx = 1.437 g cm–3, µ(MoKa) = 0.274 mm–1, R1 = 0.0447 and S = 1.018 for 219
refined parameters and 1941 observed reflections with I ≥ 2σ(I).",
publisher = "Beograd : Srpsko kristalografsko društvo",
journal = "Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023",
title = "TAUTOMERIJA AZO PIRIDONSKIH BOJA: KRISTALNA STRUKTURA I SOLVATOHROMNA SVOJSTVA, TAUTOMERISM OF AZO PYRIDONE DYES: CRYSTAL STRUCTURE AND SOLVATOCHROMIC ANALYSIS",
pages = "19-18",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6727"
}

Lađarević, J., Radovanović, L., Mašulović, A., Trišović, N., Lazić, A., Rogan, J.,& Mijin, D.. (2023). TAUTOMERIJA AZO PIRIDONSKIH BOJA: KRISTALNA STRUKTURA I SOLVATOHROMNA SVOJSTVA. in Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023
Beograd : Srpsko kristalografsko društvo., 18-19.
https://hdl.handle.net/21.15107/rcub_technorep_6727

Lađarević J, Radovanović L, Mašulović A, Trišović N, Lazić A, Rogan J, Mijin D. TAUTOMERIJA AZO PIRIDONSKIH BOJA: KRISTALNA STRUKTURA I SOLVATOHROMNA SVOJSTVA. in Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023. 2023;:18-19.
https://hdl.handle.net/21.15107/rcub_technorep_6727 .

Lađarević, Jelena, Radovanović, Lidija, Mašulović, Aleksandra, Trišović, Nemanja, Lazić, Anita, Rogan, Jelena, Mijin, Dušan, "TAUTOMERIJA AZO PIRIDONSKIH BOJA: KRISTALNA STRUKTURA I SOLVATOHROMNA SVOJSTVA" in Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023 (2023):18-19,
https://hdl.handle.net/21.15107/rcub_technorep_6727 .

TY  - CONF
AU  - Lazić, Anita
AU  - Radovanović, Lidija
AU  - Rogan, Jelena
AU  - Janjić, Goran
AU  - Đorđević, Ivana
AU  - Trišović, Nemanja
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6722
AB  - Proučavano jedinjenje (slika 1) sintetisano je polazeći od cikloheksanona Bučerer- Bergsovom reakcijom i naknadnim acilovanjem dobijenog spirohidantoina. Izgradnja kristalne strukture ovog jedinjenja proučavana je sa aspekta doprinosa jednostavnih dimernih motiva koji se uspostavljaju preko različitih intermolekulskih interakcija.
Intermolekulske interakcije dodatno su proučavane pomoću Hiršfeldovih površina i 2D grafičkih prikaza otisaka interakcija. Kristalna struktura, naime, zadržava motiv koji se često sreće kod derivata hidantoina, u kome su dva inverzano orijentisana molekula povezana parom N–H···O vodoničnih veza. Ovaj motiv formira dva tipa dvostrukih lanaca, koji dalje grade sloj (slika 2). Osim toga, slabe C–H⋯O interakcije zajedno sa disperzionim interakcijama (π-π i hidrofobne interakcije) identifikovane su u ovoj kristalnoj strukturi. Kristalografski	podaci:		C19H24N2O3, Mr = 328,4, trikliničan sistem, prostorna grupa P–1, a = 6,2810(2),	b = 12,0586(4),	c = 12,1852(5) Å,
α = 77,624(3),	β = 81,039(3),	γ = 79,111(3) °,
 
 
V = 878.81(6) Å3, Z = 2, F(000) = 352, ρx = 1,380 g cm–3,
µ(MoKα) = 0,084 mm–1. Utačnjavanje sa F2 (220 parametara) dalo je R1 = 0,0520, wR2 = 0,1199, S = 1,033 za sve podatke i R1 = 0,0443 za 3232 uočenih refleksija sa I ≥ 2σ(I).
AB  - The title compound (Figure 1) was prepared from cyclohexanone in the Bucherer-Bergs reaction, followed by acylation of the obtained spirohydantoin. Formation of the crystal structure of this compound was analysed in terms of a number of simple dimeric motifs which are associated with different intermolecular interactions. The crystal structure retains the motif commonly found in hydantoin derivatives, where two molecules related by inversion are linked by a pair of N–H O hydrogen bonds. This motif is involved in two types of double chains, which
further form a layer (Figure 2). Intermolecular interactions were also investigated using Hirshfeld surface analysis and 2D fingerprint analysis. Weak C–H⋯O interactions together with the
dispersion interactions (π-π and hydrophobic) as the source of attraction are identified in this crystal structure.
Crystal data: C19H24N2O3, Mr = 328.4, triclinic system, space group P–1, a = 6.2810(2), b = 12.0586(4), c = 12.1852(5) Å, a = 77.624(3), β = 81.039(3), γ = 79.111(3) °, V = 878.81(6) Å3, Z = 2, F(000) = 352,
ρx = 1.380 g cm–3, µ(MoKa) =
= 0.084 mm–1. The refinement on F2 (220 parameters) yielded R1 = 0.0520, wR2 = 0.1199,
S = 1.033 for all data, and R1 = 0.0443 for 3232 observed reflections with I ≥ 2σ(I).
PB  - Beograd : Srpsko kristalografsko društvo
C3  - Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023
T1  - ULOGA STRUKTURNIH MOTIVA U IZGRADNJI SUPRAMOLEKULSKE ARHITEKTURE 3-(4-TERC-BUTILBENZOIL)-1,3-DIAZASPIRO[4.5]DEKAN-2,4-DIONA
T1  - ROLE OF STRUCTURAL MOTIFS IN FORMATION OF THE SUPRAMOLECULAR ARCHITECTURE OF 3-(4-TERT-BUTYLBENZOYL)-1,3-DIAZASPIRO[4.5]DECANE-2,4-DIONE
EP  - 57
SP  - 56
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6722
ER  - 

@conference{
author = "Lazić, Anita and Radovanović, Lidija and Rogan, Jelena and Janjić, Goran and Đorđević, Ivana and Trišović, Nemanja",
year = "2023",
abstract = "Proučavano jedinjenje (slika 1) sintetisano je polazeći od cikloheksanona Bučerer- Bergsovom reakcijom i naknadnim acilovanjem dobijenog spirohidantoina. Izgradnja kristalne strukture ovog jedinjenja proučavana je sa aspekta doprinosa jednostavnih dimernih motiva koji se uspostavljaju preko različitih intermolekulskih interakcija.
Intermolekulske interakcije dodatno su proučavane pomoću Hiršfeldovih površina i 2D grafičkih prikaza otisaka interakcija. Kristalna struktura, naime, zadržava motiv koji se često sreće kod derivata hidantoina, u kome su dva inverzano orijentisana molekula povezana parom N–H···O vodoničnih veza. Ovaj motiv formira dva tipa dvostrukih lanaca, koji dalje grade sloj (slika 2). Osim toga, slabe C–H⋯O interakcije zajedno sa disperzionim interakcijama (π-π i hidrofobne interakcije) identifikovane su u ovoj kristalnoj strukturi. Kristalografski	podaci:		C19H24N2O3, Mr = 328,4, trikliničan sistem, prostorna grupa P–1, a = 6,2810(2),	b = 12,0586(4),	c = 12,1852(5) Å,
α = 77,624(3),	β = 81,039(3),	γ = 79,111(3) °,
 
 
V = 878.81(6) Å3, Z = 2, F(000) = 352, ρx = 1,380 g cm–3,
µ(MoKα) = 0,084 mm–1. Utačnjavanje sa F2 (220 parametara) dalo je R1 = 0,0520, wR2 = 0,1199, S = 1,033 za sve podatke i R1 = 0,0443 za 3232 uočenih refleksija sa I ≥ 2σ(I)., The title compound (Figure 1) was prepared from cyclohexanone in the Bucherer-Bergs reaction, followed by acylation of the obtained spirohydantoin. Formation of the crystal structure of this compound was analysed in terms of a number of simple dimeric motifs which are associated with different intermolecular interactions. The crystal structure retains the motif commonly found in hydantoin derivatives, where two molecules related by inversion are linked by a pair of N–H O hydrogen bonds. This motif is involved in two types of double chains, which
further form a layer (Figure 2). Intermolecular interactions were also investigated using Hirshfeld surface analysis and 2D fingerprint analysis. Weak C–H⋯O interactions together with the
dispersion interactions (π-π and hydrophobic) as the source of attraction are identified in this crystal structure.
Crystal data: C19H24N2O3, Mr = 328.4, triclinic system, space group P–1, a = 6.2810(2), b = 12.0586(4), c = 12.1852(5) Å, a = 77.624(3), β = 81.039(3), γ = 79.111(3) °, V = 878.81(6) Å3, Z = 2, F(000) = 352,
ρx = 1.380 g cm–3, µ(MoKa) =
= 0.084 mm–1. The refinement on F2 (220 parameters) yielded R1 = 0.0520, wR2 = 0.1199,
S = 1.033 for all data, and R1 = 0.0443 for 3232 observed reflections with I ≥ 2σ(I).",
publisher = "Beograd : Srpsko kristalografsko društvo",
journal = "Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023",
title = "ULOGA STRUKTURNIH MOTIVA U IZGRADNJI SUPRAMOLEKULSKE ARHITEKTURE 3-(4-TERC-BUTILBENZOIL)-1,3-DIAZASPIRO[4.5]DEKAN-2,4-DIONA, ROLE OF STRUCTURAL MOTIFS IN FORMATION OF THE SUPRAMOLECULAR ARCHITECTURE OF 3-(4-TERT-BUTYLBENZOYL)-1,3-DIAZASPIRO[4.5]DECANE-2,4-DIONE",
pages = "57-56",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6722"
}

Lazić, A., Radovanović, L., Rogan, J., Janjić, G., Đorđević, I.,& Trišović, N.. (2023). ULOGA STRUKTURNIH MOTIVA U IZGRADNJI SUPRAMOLEKULSKE ARHITEKTURE 3-(4-TERC-BUTILBENZOIL)-1,3-DIAZASPIRO[4.5]DEKAN-2,4-DIONA. in Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023
Beograd : Srpsko kristalografsko društvo., 56-57.
https://hdl.handle.net/21.15107/rcub_technorep_6722

Lazić A, Radovanović L, Rogan J, Janjić G, Đorđević I, Trišović N. ULOGA STRUKTURNIH MOTIVA U IZGRADNJI SUPRAMOLEKULSKE ARHITEKTURE 3-(4-TERC-BUTILBENZOIL)-1,3-DIAZASPIRO[4.5]DEKAN-2,4-DIONA. in Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023. 2023;:56-57.
https://hdl.handle.net/21.15107/rcub_technorep_6722 .

Lazić, Anita, Radovanović, Lidija, Rogan, Jelena, Janjić, Goran, Đorđević, Ivana, Trišović, Nemanja, "ULOGA STRUKTURNIH MOTIVA U IZGRADNJI SUPRAMOLEKULSKE ARHITEKTURE 3-(4-TERC-BUTILBENZOIL)-1,3-DIAZASPIRO[4.5]DEKAN-2,4-DIONA" in Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023 (2023):56-57,
https://hdl.handle.net/21.15107/rcub_technorep_6722 .

TY  - CONF
AU  - Mašulović, Aleksandra
AU  - Radovanović, Lidija
AU  - Lađarević, Jelena
AU  - Lazić, Anita
AU  - Trišović, Nemanja
AU  - Rogan, Jelena
AU  - Mijin, Dušan
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6718
AB  - Reakcija azo kuplovanja omogućava laku sintezu niza molekula sa različitim svojstvima, što čini azo boje najrasprostranjenijim kolorantima. Pored primene azo boja u tekstilnoj industriji, primenjuju se i kod proizvoda naprednih tehnologija. Takođe, poznata su i po svojoj izvanrednoj biološkoj aktivnosti. Prisustvo jezgra piridina značajno poboljšava obojenje i postojanost boja. Supramolekulskim pristupom objašnjavaju se intra- i inter-molekulske interakcije, što omogućava bolje razumevanje interakcija između boja i tekstilnog vlakna [1].
U ovom radu dobijen je 5'-(2-(2,6-dihlorfenil)hidrazon)-4'-metil-2',6'-diokso- 1',2',5',6'-tetrahidro-[1,3'-bipiridin]-1-ium-hlorid (slika). Struktura jedinjenja potvrđena je NMR, ATR-FTIR, UV-Vis spektroskopijama i rendgenskom strukturnom analizom. Supramolekulsko umrežavanje postignuto je vodoničnim vezama, π-interakcijama, interakcijama atoma hlora vezanih za fenilno jezgro kao i interakcijama Cl–-jona koji se nalazi u kristalnoj rešetki. Ovim interakcijama objašnjena je i sposobnost vezivanja boje za tekstilno vlakno. Kristalografski podaci: C34H26Cl6N8O4,
Mr = 823,33, P–1, a = 7,3784(15), b = 10,394(2),
c = 13,254(3) Å, α = 103,29(3), β = 105,71(3), γ = 106,11(3) °,  V = 887,5(4) Å3,  Z = 1, F(000) = 420,	ρx = 1,541 g cm–3,
µ(MoKα) = 0,537 mm–1. Utačnjavanje sa F2 (236 parametara) dalo je R1 = 0,0561 i S = 1,063 za 3247 primećenih refleksija sa I ≥ 2σ(I).
AB  - The reaction of azo coupling easily provides access to a wide range of different molecules with numerous material properties, therefore making azo dyes most widely used colorants. Their use is not limited only on textile dyeing as it expands on usage in advanced technology products. On the other hand, these compounds are known for their remarkable biologial activities. Inclusion of a pyridine ring into the molecular architecture leads to a better color properties. Supramolecular organization of azo dyes provides details on the molecular conformation, including intra- and inter-molecular interactions in the solid state. This information assists towards understanding of molecular properties as well as dye–fibre interactions [1].
In this work azo coupling reaction was employed to obtain 5'-(2-(2,6- dichlorophenyl)hydrazono)-4'-methyl-2',6'-dioxo-1',2',5',6'-tetrahydro-[1,3'-bipyridin]-1- ium chloride (Figure). The molecular structure was confirmed by 1H, 13C NMR, ATR- FTIR,	UV-Vis	spectroscopies	and	by single-crystal X-Ray diffraction. Various hydrogen bonds, π-stacking interactions and interactions involving chlorine substituents, as well as the chloride ion are responsible for supramolecular organization. Furthermore these interactions were used to explain dye- fiber afinities. Crystal data: C34H26Cl6N8O4, Mr = 823.33,
P–1,	a = 7.3784(15),	b = 10.394(2),
c = 13.254(3) Å, α = 103.29(3), β = 105.71(3), γ = 106.11(3) °,  V = 887.5(4) Å3,  Z = 1, F(000) = 420,	ρx = 1.541 g cm–3,
µ(MoKα) = 0.537 mm–1. The refinement on F2 (236 parameters) yielded R1 = 0.0561 and S = 1.063 for 3247 observed reflections with I ≥ 2σ(I).
PB  - Beograd : Srpsko kristalografsko društvo
C3  - Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023
T1  - SUPRAMOLEKULSKI PRISTUP BOJENJU: KRISTALNO PAKOVANJE AZO PIRIDONSKE BOJE
T1  - SUPRAMOLECULAR АPPROACH OF DYEING: CRYSTAL PACKING OF PYRIDONE AZO DYE
EP  - 59
SP  - 58
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6718
ER  - 

@conference{
author = "Mašulović, Aleksandra and Radovanović, Lidija and Lađarević, Jelena and Lazić, Anita and Trišović, Nemanja and Rogan, Jelena and Mijin, Dušan",
year = "2023",
abstract = "Reakcija azo kuplovanja omogućava laku sintezu niza molekula sa različitim svojstvima, što čini azo boje najrasprostranjenijim kolorantima. Pored primene azo boja u tekstilnoj industriji, primenjuju se i kod proizvoda naprednih tehnologija. Takođe, poznata su i po svojoj izvanrednoj biološkoj aktivnosti. Prisustvo jezgra piridina značajno poboljšava obojenje i postojanost boja. Supramolekulskim pristupom objašnjavaju se intra- i inter-molekulske interakcije, što omogućava bolje razumevanje interakcija između boja i tekstilnog vlakna [1].
U ovom radu dobijen je 5'-(2-(2,6-dihlorfenil)hidrazon)-4'-metil-2',6'-diokso- 1',2',5',6'-tetrahidro-[1,3'-bipiridin]-1-ium-hlorid (slika). Struktura jedinjenja potvrđena je NMR, ATR-FTIR, UV-Vis spektroskopijama i rendgenskom strukturnom analizom. Supramolekulsko umrežavanje postignuto je vodoničnim vezama, π-interakcijama, interakcijama atoma hlora vezanih za fenilno jezgro kao i interakcijama Cl–-jona koji se nalazi u kristalnoj rešetki. Ovim interakcijama objašnjena je i sposobnost vezivanja boje za tekstilno vlakno. Kristalografski podaci: C34H26Cl6N8O4,
Mr = 823,33, P–1, a = 7,3784(15), b = 10,394(2),
c = 13,254(3) Å, α = 103,29(3), β = 105,71(3), γ = 106,11(3) °,  V = 887,5(4) Å3,  Z = 1, F(000) = 420,	ρx = 1,541 g cm–3,
µ(MoKα) = 0,537 mm–1. Utačnjavanje sa F2 (236 parametara) dalo je R1 = 0,0561 i S = 1,063 za 3247 primećenih refleksija sa I ≥ 2σ(I)., The reaction of azo coupling easily provides access to a wide range of different molecules with numerous material properties, therefore making azo dyes most widely used colorants. Their use is not limited only on textile dyeing as it expands on usage in advanced technology products. On the other hand, these compounds are known for their remarkable biologial activities. Inclusion of a pyridine ring into the molecular architecture leads to a better color properties. Supramolecular organization of azo dyes provides details on the molecular conformation, including intra- and inter-molecular interactions in the solid state. This information assists towards understanding of molecular properties as well as dye–fibre interactions [1].
In this work azo coupling reaction was employed to obtain 5'-(2-(2,6- dichlorophenyl)hydrazono)-4'-methyl-2',6'-dioxo-1',2',5',6'-tetrahydro-[1,3'-bipyridin]-1- ium chloride (Figure). The molecular structure was confirmed by 1H, 13C NMR, ATR- FTIR,	UV-Vis	spectroscopies	and	by single-crystal X-Ray diffraction. Various hydrogen bonds, π-stacking interactions and interactions involving chlorine substituents, as well as the chloride ion are responsible for supramolecular organization. Furthermore these interactions were used to explain dye- fiber afinities. Crystal data: C34H26Cl6N8O4, Mr = 823.33,
P–1,	a = 7.3784(15),	b = 10.394(2),
c = 13.254(3) Å, α = 103.29(3), β = 105.71(3), γ = 106.11(3) °,  V = 887.5(4) Å3,  Z = 1, F(000) = 420,	ρx = 1.541 g cm–3,
µ(MoKα) = 0.537 mm–1. The refinement on F2 (236 parameters) yielded R1 = 0.0561 and S = 1.063 for 3247 observed reflections with I ≥ 2σ(I).",
publisher = "Beograd : Srpsko kristalografsko društvo",
journal = "Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023",
title = "SUPRAMOLEKULSKI PRISTUP BOJENJU: KRISTALNO PAKOVANJE AZO PIRIDONSKE BOJE, SUPRAMOLECULAR АPPROACH OF DYEING: CRYSTAL PACKING OF PYRIDONE AZO DYE",
pages = "59-58",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6718"
}

Mašulović, A., Radovanović, L., Lađarević, J., Lazić, A., Trišović, N., Rogan, J.,& Mijin, D.. (2023). SUPRAMOLEKULSKI PRISTUP BOJENJU: KRISTALNO PAKOVANJE AZO PIRIDONSKE BOJE. in Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023
Beograd : Srpsko kristalografsko društvo., 58-59.
https://hdl.handle.net/21.15107/rcub_technorep_6718

Mašulović A, Radovanović L, Lađarević J, Lazić A, Trišović N, Rogan J, Mijin D. SUPRAMOLEKULSKI PRISTUP BOJENJU: KRISTALNO PAKOVANJE AZO PIRIDONSKE BOJE. in Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023. 2023;:58-59.
https://hdl.handle.net/21.15107/rcub_technorep_6718 .

Mašulović, Aleksandra, Radovanović, Lidija, Lađarević, Jelena, Lazić, Anita, Trišović, Nemanja, Rogan, Jelena, Mijin, Dušan, "SUPRAMOLEKULSKI PRISTUP BOJENJU: KRISTALNO PAKOVANJE AZO PIRIDONSKE BOJE" in Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023 (2023):58-59,
https://hdl.handle.net/21.15107/rcub_technorep_6718 .

TY  - CONF
AU  - Radovanović, Lidija
AU  - Malenov, Dušan
AU  - Rogan, Jelena
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6717
AB  - Koordinacioni polimeri intenzivno se proučavaju zbog svojih različitih strukturnih oblika i brojnih mogućnosti primene [1]. Anjoni 2,5-furandikarboksilne kiseline (H2fdc), biološkog porekla, odlični su mostovni ligandi za sintezu koordinacionih polimera zbog strukturne sličnosti sa anjonima tereftalne kiseline [1].
Polimerni kompleks [Zn(fdc)(dipya)]·H2O, 1, sa 2,2'-dipiridilaminom (dipya) i dianjonom H2fdc sintetisan je u obliku monokristala i okarakterisan rendgenskom strukturnom analizom i FTIR-spektroskopijom, kao i proračunom nekovalentnih interakcija. Atomi Zn nalaze se u deformisanom tetraedarskom okruženju koje čine helatno koordinirani dipya-ligand i dva bis-monodentatno koordinirana fdc2–-liganda. Zbog mostovnog načina koordinacije fdc, strukturni fragmenti formiraju polimerne cik- cak lance, dok je supramoleksulsko 3D umrežavanje postignuto preko mnogobrojnih nekovalentnih interakcija. Izračunate Hiršfildove površine i odgovarajući 2D grafički prikazi otisaka nekovalentnih interakcija za monomernu jedinku kompleksa 1 pokazuju da atom metala ne učestvuje u uspostavljanju interakcija. Dve tetraedarske jedinke povezane su prvenstveno kombinacijom C–H···O i π–π interakcija, čija energija, izračunata B3LYP-D3/def2-SVP metodom, iznosi –20,75 kcal/mol, dok je dodatno povezivanje omogućeno preko C–H···π i C–H···O interakcija (–14,04 kcal/mol). Dalja stabilizacija postignuta je vodoničnim vezama između nekoordiniranog molekula vode sa dipya- (–10,88 kcal/mol) i fdc-ligandima (–6,87 kcal/mol).
Kristalografski podaci: C16H13N3O6Zn, Mr = 408,7, rombičan kristalni sistem, prostorna grupa C2221, a = 5,7164(11), b = 18,986(4), c = 15,248(3) Å, V = 1654,9(6) Å3, Z = 4,
F(000) = 832, ρx = 1,64 g cm–3, µ(MoKα) = 1,524 mm–1. Utačnjavanje sa F2 (123 parametara) dalo je R1 = 0,0217, wR2 = 0,0511, S = 1,083 za sve podatke i R1 = 0,0203 za 1455 uočenih refleksija sa I ≥ 2σ(I).
AB  - Coordination polymers (CPs) have received significant attention due to their structural diversities and numerous possible applications [1]. The anions of bio-based 2,5- furandicarboxylic acid (H2fdc) are versatile bridging ligands for the synthesis of CPs because of the structural similarity to the anions of terephthalic acid [1].
The single crystals of CP with 2,2’-dipyridylamine (dipya) and dianion of H2fdc, [Zn(fdc)(dipya)]·H2O, 1, have been synthesized and characterized by single-crystal X-ray diffraction and FTIR spectroscopy, together with compu-tational analysis of noncovalent interactions. Zn centers are situated in a deformed tetrahedral environment consisting of one chelate dipya and two bis-monodentate fdc2– ligands. Due to the bridging role of fdc, the structural fragments form polymeric zigzag chains, while the 3D supramolecular net-work is established through numerous noncovalent interactions. The Hirshfeld surface and corresponding 2D fingerprint plots of noncovalent in-teractions for monomer unit of 1 show non-involvement of metal center in any of the interactions. Two tetrahedral units interact primarily via the com-bination of C–H O and stacking
interactions, with B3LYP-D3/def2-SVP interaction energy of –20.75 kcal/mol, while another contact is established through C–H···π and C–H···O interactions (–14.04 kcal/mol). Additional stabilization is provided by hydrogen bonds of uncoordinated water molecule with dipya (–10.88 kcal/mol) and fdc ligands (–6.87 kcal/mol).
Crystal data: C16H13N3O6Zn, Mr = 408.7, orthorhombic system, space group C2221, a = 5.7164(11), b = 18.986(4), c = 15.248(3) Å, V = 1654.9(6) Å3, Z = 4, F(000) = 832,
ρx = 1.64 g cm–3, µ(MoKα) = 1.524 mm–1. The refinement on F2 (123 parameters) yielded R1 = 0.0217, wR2 = 0.0511, S = 1.083 for all data, and R1 = 0.0203 for 1455 observed reflections with I ≥ 2σ(I).
PB  - Beograd : Srpsko kristalografsko društvo
C3  - Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023
T1  - KRISTALOGRAFSKO, SPEKTROSKOPSKO I RAČUNARSKO ISPITIVANJE KOMPLEKSA CINKA SA 2,2'-DIPIRIDILAMINOM I ANJONOM FURANDIKARBOKSILNE KISELINE
T1  - CRYSTALLOGRAPHIC, SPECTROSCOPIC AND COMPUTATIONAL STUDY OF ZINC COMPLEX WITH 2,2'-DIPYRIDYLAMINE AND ANION OF FURANDICARBOXYLIC ACID
EP  - 67
SP  - 66
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6717
ER  - 

@conference{
author = "Radovanović, Lidija and Malenov, Dušan and Rogan, Jelena",
year = "2023",
abstract = "Koordinacioni polimeri intenzivno se proučavaju zbog svojih različitih strukturnih oblika i brojnih mogućnosti primene [1]. Anjoni 2,5-furandikarboksilne kiseline (H2fdc), biološkog porekla, odlični su mostovni ligandi za sintezu koordinacionih polimera zbog strukturne sličnosti sa anjonima tereftalne kiseline [1].
Polimerni kompleks [Zn(fdc)(dipya)]·H2O, 1, sa 2,2'-dipiridilaminom (dipya) i dianjonom H2fdc sintetisan je u obliku monokristala i okarakterisan rendgenskom strukturnom analizom i FTIR-spektroskopijom, kao i proračunom nekovalentnih interakcija. Atomi Zn nalaze se u deformisanom tetraedarskom okruženju koje čine helatno koordinirani dipya-ligand i dva bis-monodentatno koordinirana fdc2–-liganda. Zbog mostovnog načina koordinacije fdc, strukturni fragmenti formiraju polimerne cik- cak lance, dok je supramoleksulsko 3D umrežavanje postignuto preko mnogobrojnih nekovalentnih interakcija. Izračunate Hiršfildove površine i odgovarajući 2D grafički prikazi otisaka nekovalentnih interakcija za monomernu jedinku kompleksa 1 pokazuju da atom metala ne učestvuje u uspostavljanju interakcija. Dve tetraedarske jedinke povezane su prvenstveno kombinacijom C–H···O i π–π interakcija, čija energija, izračunata B3LYP-D3/def2-SVP metodom, iznosi –20,75 kcal/mol, dok je dodatno povezivanje omogućeno preko C–H···π i C–H···O interakcija (–14,04 kcal/mol). Dalja stabilizacija postignuta je vodoničnim vezama između nekoordiniranog molekula vode sa dipya- (–10,88 kcal/mol) i fdc-ligandima (–6,87 kcal/mol).
Kristalografski podaci: C16H13N3O6Zn, Mr = 408,7, rombičan kristalni sistem, prostorna grupa C2221, a = 5,7164(11), b = 18,986(4), c = 15,248(3) Å, V = 1654,9(6) Å3, Z = 4,
F(000) = 832, ρx = 1,64 g cm–3, µ(MoKα) = 1,524 mm–1. Utačnjavanje sa F2 (123 parametara) dalo je R1 = 0,0217, wR2 = 0,0511, S = 1,083 za sve podatke i R1 = 0,0203 za 1455 uočenih refleksija sa I ≥ 2σ(I)., Coordination polymers (CPs) have received significant attention due to their structural diversities and numerous possible applications [1]. The anions of bio-based 2,5- furandicarboxylic acid (H2fdc) are versatile bridging ligands for the synthesis of CPs because of the structural similarity to the anions of terephthalic acid [1].
The single crystals of CP with 2,2’-dipyridylamine (dipya) and dianion of H2fdc, [Zn(fdc)(dipya)]·H2O, 1, have been synthesized and characterized by single-crystal X-ray diffraction and FTIR spectroscopy, together with compu-tational analysis of noncovalent interactions. Zn centers are situated in a deformed tetrahedral environment consisting of one chelate dipya and two bis-monodentate fdc2– ligands. Due to the bridging role of fdc, the structural fragments form polymeric zigzag chains, while the 3D supramolecular net-work is established through numerous noncovalent interactions. The Hirshfeld surface and corresponding 2D fingerprint plots of noncovalent in-teractions for monomer unit of 1 show non-involvement of metal center in any of the interactions. Two tetrahedral units interact primarily via the com-bination of C–H O and stacking
interactions, with B3LYP-D3/def2-SVP interaction energy of –20.75 kcal/mol, while another contact is established through C–H···π and C–H···O interactions (–14.04 kcal/mol). Additional stabilization is provided by hydrogen bonds of uncoordinated water molecule with dipya (–10.88 kcal/mol) and fdc ligands (–6.87 kcal/mol).
Crystal data: C16H13N3O6Zn, Mr = 408.7, orthorhombic system, space group C2221, a = 5.7164(11), b = 18.986(4), c = 15.248(3) Å, V = 1654.9(6) Å3, Z = 4, F(000) = 832,
ρx = 1.64 g cm–3, µ(MoKα) = 1.524 mm–1. The refinement on F2 (123 parameters) yielded R1 = 0.0217, wR2 = 0.0511, S = 1.083 for all data, and R1 = 0.0203 for 1455 observed reflections with I ≥ 2σ(I).",
publisher = "Beograd : Srpsko kristalografsko društvo",
journal = "Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023",
title = "KRISTALOGRAFSKO, SPEKTROSKOPSKO I RAČUNARSKO ISPITIVANJE KOMPLEKSA CINKA SA 2,2'-DIPIRIDILAMINOM I ANJONOM FURANDIKARBOKSILNE KISELINE, CRYSTALLOGRAPHIC, SPECTROSCOPIC AND COMPUTATIONAL STUDY OF ZINC COMPLEX WITH 2,2'-DIPYRIDYLAMINE AND ANION OF FURANDICARBOXYLIC ACID",
pages = "67-66",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6717"
}

Radovanović, L., Malenov, D.,& Rogan, J.. (2023). KRISTALOGRAFSKO, SPEKTROSKOPSKO I RAČUNARSKO ISPITIVANJE KOMPLEKSA CINKA SA 2,2'-DIPIRIDILAMINOM I ANJONOM FURANDIKARBOKSILNE KISELINE. in Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023
Beograd : Srpsko kristalografsko društvo., 66-67.
https://hdl.handle.net/21.15107/rcub_technorep_6717

Radovanović L, Malenov D, Rogan J. KRISTALOGRAFSKO, SPEKTROSKOPSKO I RAČUNARSKO ISPITIVANJE KOMPLEKSA CINKA SA 2,2'-DIPIRIDILAMINOM I ANJONOM FURANDIKARBOKSILNE KISELINE. in Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023. 2023;:66-67.
https://hdl.handle.net/21.15107/rcub_technorep_6717 .

Radovanović, Lidija, Malenov, Dušan, Rogan, Jelena, "KRISTALOGRAFSKO, SPEKTROSKOPSKO I RAČUNARSKO ISPITIVANJE KOMPLEKSA CINKA SA 2,2'-DIPIRIDILAMINOM I ANJONOM FURANDIKARBOKSILNE KISELINE" in Izvodi radova / XXVIII konferencija Srpskog kristalografskog društva, Čačak, 14–15. jun 2023 (2023):66-67,
https://hdl.handle.net/21.15107/rcub_technorep_6717 .

TY  - CONF
AU  - Lazić, Anita M.
AU  - Đorđević, Ivana S.
AU  - Radovanović, Lidija D.
AU  - Popović, Dragan M.
AU  - Rogan, Jelena R.
AU  - Trišović, Nemanja P.
AU  - Janjić, Goran V.
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6765
AB  - The hierarchical development of the crystal structure of racemic 3-(4-methoxybenzyl)-6,7-
benzo-1,3-diazaspiro[4.5]decane-2,4-dione was analyzed through cooperativity of various homo
and heterochiral dimeric motifs associated with the presence of different intermolecular
interactions, namely strong N–H···O and weaker C–H···O, C–H···π and PILOs.1 Although a
bigger number of the contacts in the environment of the tetralin unit results from its larger
contact surface, the 4-methoxybenzyl unit provides a greater contribution to the overall
stabilization. In addition, the investigated compound is identified as a potential inhibitor of
kinase enzymes and AG protein-coupled receptors, with a slightly higher affinity for the later
enzyme. An analysis of the nature of the amino acid residues around the tetralin and 4-methoxy
benzyl units revealed that interactions with nonpolar groups are the most prevalent and even
more numerous than interactions with other amino acid residues (polar, positive and negative).
PB  - COST Action CA21101 "COSY"
C3  - Book of Abstracts / COST Training School-Cost action CA21101 COSY "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications", Belgrade, 19th – 22nd September, 2023
T1  - Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone
SP  - 47
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6765
ER  - 

@conference{
author = "Lazić, Anita M. and Đorđević, Ivana S. and Radovanović, Lidija D. and Popović, Dragan M. and Rogan, Jelena R. and Trišović, Nemanja P. and Janjić, Goran V.",
year = "2023",
abstract = "The hierarchical development of the crystal structure of racemic 3-(4-methoxybenzyl)-6,7-
benzo-1,3-diazaspiro[4.5]decane-2,4-dione was analyzed through cooperativity of various homo
and heterochiral dimeric motifs associated with the presence of different intermolecular
interactions, namely strong N–H···O and weaker C–H···O, C–H···π and PILOs.1 Although a
bigger number of the contacts in the environment of the tetralin unit results from its larger
contact surface, the 4-methoxybenzyl unit provides a greater contribution to the overall
stabilization. In addition, the investigated compound is identified as a potential inhibitor of
kinase enzymes and AG protein-coupled receptors, with a slightly higher affinity for the later
enzyme. An analysis of the nature of the amino acid residues around the tetralin and 4-methoxy
benzyl units revealed that interactions with nonpolar groups are the most prevalent and even
more numerous than interactions with other amino acid residues (polar, positive and negative).",
publisher = "COST Action CA21101 "COSY"",
journal = "Book of Abstracts / COST Training School-Cost action CA21101 COSY "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications", Belgrade, 19th – 22nd September, 2023",
title = "Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone",
pages = "47",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6765"
}

Lazić, A. M., Đorđević, I. S., Radovanović, L. D., Popović, D. M., Rogan, J. R., Trišović, N. P.,& Janjić, G. V.. (2023). Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone. in Book of Abstracts / COST Training School-Cost action CA21101 COSY "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications", Belgrade, 19th – 22nd September, 2023
COST Action CA21101 "COSY"., 47.
https://hdl.handle.net/21.15107/rcub_technorep_6765

Lazić AM, Đorđević IS, Radovanović LD, Popović DM, Rogan JR, Trišović NP, Janjić GV. Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone. in Book of Abstracts / COST Training School-Cost action CA21101 COSY "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications", Belgrade, 19th – 22nd September, 2023. 2023;:47.
https://hdl.handle.net/21.15107/rcub_technorep_6765 .

Lazić, Anita M., Đorđević, Ivana S., Radovanović, Lidija D., Popović, Dragan M., Rogan, Jelena R., Trišović, Nemanja P., Janjić, Goran V., "Self-discriminating assembly and biorecognition of a spirohydantoin derived from α-tetralone" in Book of Abstracts / COST Training School-Cost action CA21101 COSY "Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications", Belgrade, 19th – 22nd September, 2023 (2023):47,
https://hdl.handle.net/21.15107/rcub_technorep_6765 .

TY  - JOUR
AU  - Radovanović, Lidija
AU  - Radovanović, Željko
AU  - Simović, Bojana
AU  - Vasić, Milica V.
AU  - Balanč, Bojana
AU  - Dapčević, Aleksandra
AU  - Dramićanin, Miroslav D.
AU  - Rogan, Jelena
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5984
AB  - A biphasic [Mn(dipya)(H2O)4](tpht)/{[Zn(dipya)(tpht)]·H2O}n com­plex material, I (dipya = 2,2’-dipyridylamine, tpht2– = dianion of terephthalatic acid) was synthesized by ligand exchange reaction and characterized by XRPD and FTIR spectroscopy. A ZnO/ZnMn2O4 composite, II, has been prepared via thermal decomposition of I in an air atmosphere at 450 °C. XRPD, FTIR and FESEM analyses of II revealed the simultaneous presence of spherical nano­particles of wurtzite ZnO and elongated nanoparticles of spinel ZnMn2O4. The specific surface area of II was determined by the BET method, whereas the volume and average size of the mesopores were calculated in accordance with the BJH method. The measurements of the mean size, polydispersity index and zeta potential showed colloidal instability of II. Two band gap values of 2.4 and 3.3 eV were determined using UV–Vis diffuse reflectance spectroscopy, while the measurements of photoluminescence revealed that II is active in the blue region of the visible spectrum. Testing of composite II as a pigmentary material showed that it can be used for the colouring of a ceramic glaze.
AB  - Двофазни  [Mn(dipya)(H2O)4](tpht)/{[Zn(dipya)(tpht)]·H2O}n комплексни материјал, I,  (dipya  =  2,2’-дипиридиламин,  tpht2–  =  дианјон  1,4-бензендикарбоксилнекиселине) синтетисан је реакцијом измене лиганада и окарактерисан XRPD мeтoдоми FTIR спек-троскопијом. Композит ZnO/ZnMn2O4, II, добијен је термичком разградњом прекурcopa I у атмосфери ваздуха на  450  °C.  XRPD  мeтoдом,  FTIR  спектроскопијом и  FESEM  микроскопијом композита II утврђено је истовремено присуство сферних наночестица ZnO вирцитне структуре и издужених наночестица  ZnMn2O4 са структуром спинела. Специфична површина композита II одређена је BET методом, док су запремина и просечна величина мезопора израчунати у складу са  BJH  методом. Средња величина, индекс полидисперзије и цета потенцијал измерени су фотонском корелационом спектроскопијом и електрофоретским расејањем светлости и показали су нестабилност композита II. Вредности ширине забрањене зоне од  2,4  и  3,3  eV  одређене су  UV–Vis  дифузно-рефлексионом спектроскопијом, док су мерења фотолуминесценције показала да је композит II активан у плавој области видљивог дела спектра. Испитивање композита II као пигментног материјала показало је да се може користити за бојење керамичке глазуре.
PB  - Serbian Chemical Society
T2  - Journal of the Serbian Chemical Society
T1  - Structure and properties of ZnO/ZnMn2O4 composite obtained by thermal decomposition of terephthalate precursor
T1  - Структура и својства композита ZnO/ZnMn2O4 добијеног термичком разградњом терефталат-прекурсора
EP  - 325
IS  - 3
SP  - 313
VL  - 88
DO  - 10.2298/JSC221102090R
ER  - 

@article{
author = "Radovanović, Lidija and Radovanović, Željko and Simović, Bojana and Vasić, Milica V. and Balanč, Bojana and Dapčević, Aleksandra and Dramićanin, Miroslav D. and Rogan, Jelena",
year = "2023",
abstract = "A biphasic [Mn(dipya)(H2O)4](tpht)/{[Zn(dipya)(tpht)]·H2O}n com­plex material, I (dipya = 2,2’-dipyridylamine, tpht2– = dianion of terephthalatic acid) was synthesized by ligand exchange reaction and characterized by XRPD and FTIR spectroscopy. A ZnO/ZnMn2O4 composite, II, has been prepared via thermal decomposition of I in an air atmosphere at 450 °C. XRPD, FTIR and FESEM analyses of II revealed the simultaneous presence of spherical nano­particles of wurtzite ZnO and elongated nanoparticles of spinel ZnMn2O4. The specific surface area of II was determined by the BET method, whereas the volume and average size of the mesopores were calculated in accordance with the BJH method. The measurements of the mean size, polydispersity index and zeta potential showed colloidal instability of II. Two band gap values of 2.4 and 3.3 eV were determined using UV–Vis diffuse reflectance spectroscopy, while the measurements of photoluminescence revealed that II is active in the blue region of the visible spectrum. Testing of composite II as a pigmentary material showed that it can be used for the colouring of a ceramic glaze., Двофазни  [Mn(dipya)(H2O)4](tpht)/{[Zn(dipya)(tpht)]·H2O}n комплексни материјал, I,  (dipya  =  2,2’-дипиридиламин,  tpht2–  =  дианјон  1,4-бензендикарбоксилнекиселине) синтетисан је реакцијом измене лиганада и окарактерисан XRPD мeтoдоми FTIR спек-троскопијом. Композит ZnO/ZnMn2O4, II, добијен је термичком разградњом прекурcopa I у атмосфери ваздуха на  450  °C.  XRPD  мeтoдом,  FTIR  спектроскопијом и  FESEM  микроскопијом композита II утврђено је истовремено присуство сферних наночестица ZnO вирцитне структуре и издужених наночестица  ZnMn2O4 са структуром спинела. Специфична површина композита II одређена је BET методом, док су запремина и просечна величина мезопора израчунати у складу са  BJH  методом. Средња величина, индекс полидисперзије и цета потенцијал измерени су фотонском корелационом спектроскопијом и електрофоретским расејањем светлости и показали су нестабилност композита II. Вредности ширине забрањене зоне од  2,4  и  3,3  eV  одређене су  UV–Vis  дифузно-рефлексионом спектроскопијом, док су мерења фотолуминесценције показала да је композит II активан у плавој области видљивог дела спектра. Испитивање композита II као пигментног материјала показало је да се може користити за бојење керамичке глазуре.",
publisher = "Serbian Chemical Society",
journal = "Journal of the Serbian Chemical Society",
title = "Structure and properties of ZnO/ZnMn2O4 composite obtained by thermal decomposition of terephthalate precursor, Структура и својства композита ZnO/ZnMn2O4 добијеног термичком разградњом терефталат-прекурсора",
pages = "325-313",
number = "3",
volume = "88",
doi = "10.2298/JSC221102090R"
}

Radovanović, L., Radovanović, Ž., Simović, B., Vasić, M. V., Balanč, B., Dapčević, A., Dramićanin, M. D.,& Rogan, J.. (2023). Structure and properties of ZnO/ZnMn2O4 composite obtained by thermal decomposition of terephthalate precursor. in Journal of the Serbian Chemical Society
Serbian Chemical Society., 88(3), 313-325.
https://doi.org/10.2298/JSC221102090R

Radovanović L, Radovanović Ž, Simović B, Vasić MV, Balanč B, Dapčević A, Dramićanin MD, Rogan J. Structure and properties of ZnO/ZnMn2O4 composite obtained by thermal decomposition of terephthalate precursor. in Journal of the Serbian Chemical Society. 2023;88(3):313-325.
doi:10.2298/JSC221102090R .

Radovanović, Lidija, Radovanović, Željko, Simović, Bojana, Vasić, Milica V., Balanč, Bojana, Dapčević, Aleksandra, Dramićanin, Miroslav D., Rogan, Jelena, "Structure and properties of ZnO/ZnMn2O4 composite obtained by thermal decomposition of terephthalate precursor" in Journal of the Serbian Chemical Society, 88, no. 3 (2023):313-325,
https://doi.org/10.2298/JSC221102090R . .

TY  - JOUR
AU  - Lađarević, Jelena
AU  - Radovanović, Lidija
AU  - Božić, Bojan
AU  - Mašulović, Aleksandra
AU  - Lunić, Tanja
AU  - Radovanović, Željko
AU  - Rogan, Jelena
AU  - Mijin, Dušan
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6604
AB  - Two azo dye ligands, bearing different substituents (chlorine atom or methoxy group) in the para-position of the phenyl ring, were employed for the synthesis of two Cu(II) chelates. Full structural affirmation of complexes was assessed. X-ray diffraction measurements revealed that the coordination geometry for Cu atoms in both complexes is square-pyramidal with a ligand:metal ratio of 2:1 where dyes behave as monobasic bidentate ligands. Thermogravimetric analyses of the complexes and their starting dyes were performed to study their thermal stabilities and decomposition behavior confirming the thermal stability of both dyes and complexes. Antioxidative activity of the complexes has been assigned and compared with their parent ligands revealing that the presence of the electron–donor, methoxy group, in the phenyl ring, in both dye and complex, is responsible for the activity (IC50 values of 1.54 for the dye and 1.30 mM for the complex). It should be stated that the complexation of the methoxy-substituted dye leads to enhanced antioxidative activity concurrent to a standard antioxidant molecule of ascorbic acid, making this molecule a promising antioxidant agent. Docking study with vascular endothelial growth factor receptor 2 and Aurora kinase A proteins indicate that complexes exhibit higher binding affinities to proteins than the starting ligand dyes. The most promising structure exhibiting the best docking potential toward both proteins is the complex-bearing methoxy group. The presented results represent a promising start for further investigations of these compounds as potential therapeutic candidates for the treatment of various types of cancer.
PB  - John Wiley and Sons Ltd.
T2  - Applied Organometallic Chemistry
T1  - New copper (II) complexes derived from azo pyridone dyes: Structure characterization, thermal properties, and molecular docking studies
IS  - 10
SP  - e7219
VL  - 37
DO  - 10.1002/aoc.7219
ER  - 

@article{
author = "Lađarević, Jelena and Radovanović, Lidija and Božić, Bojan and Mašulović, Aleksandra and Lunić, Tanja and Radovanović, Željko and Rogan, Jelena and Mijin, Dušan",
year = "2023",
abstract = "Two azo dye ligands, bearing different substituents (chlorine atom or methoxy group) in the para-position of the phenyl ring, were employed for the synthesis of two Cu(II) chelates. Full structural affirmation of complexes was assessed. X-ray diffraction measurements revealed that the coordination geometry for Cu atoms in both complexes is square-pyramidal with a ligand:metal ratio of 2:1 where dyes behave as monobasic bidentate ligands. Thermogravimetric analyses of the complexes and their starting dyes were performed to study their thermal stabilities and decomposition behavior confirming the thermal stability of both dyes and complexes. Antioxidative activity of the complexes has been assigned and compared with their parent ligands revealing that the presence of the electron–donor, methoxy group, in the phenyl ring, in both dye and complex, is responsible for the activity (IC50 values of 1.54 for the dye and 1.30 mM for the complex). It should be stated that the complexation of the methoxy-substituted dye leads to enhanced antioxidative activity concurrent to a standard antioxidant molecule of ascorbic acid, making this molecule a promising antioxidant agent. Docking study with vascular endothelial growth factor receptor 2 and Aurora kinase A proteins indicate that complexes exhibit higher binding affinities to proteins than the starting ligand dyes. The most promising structure exhibiting the best docking potential toward both proteins is the complex-bearing methoxy group. The presented results represent a promising start for further investigations of these compounds as potential therapeutic candidates for the treatment of various types of cancer.",
publisher = "John Wiley and Sons Ltd.",
journal = "Applied Organometallic Chemistry",
title = "New copper (II) complexes derived from azo pyridone dyes: Structure characterization, thermal properties, and molecular docking studies",
number = "10",
pages = "e7219",
volume = "37",
doi = "10.1002/aoc.7219"
}

Lađarević, J., Radovanović, L., Božić, B., Mašulović, A., Lunić, T., Radovanović, Ž., Rogan, J.,& Mijin, D.. (2023). New copper (II) complexes derived from azo pyridone dyes: Structure characterization, thermal properties, and molecular docking studies. in Applied Organometallic Chemistry
John Wiley and Sons Ltd.., 37(10), e7219.
https://doi.org/10.1002/aoc.7219

Lađarević J, Radovanović L, Božić B, Mašulović A, Lunić T, Radovanović Ž, Rogan J, Mijin D. New copper (II) complexes derived from azo pyridone dyes: Structure characterization, thermal properties, and molecular docking studies. in Applied Organometallic Chemistry. 2023;37(10):e7219.
doi:10.1002/aoc.7219 .

Lađarević, Jelena, Radovanović, Lidija, Božić, Bojan, Mašulović, Aleksandra, Lunić, Tanja, Radovanović, Željko, Rogan, Jelena, Mijin, Dušan, "New copper (II) complexes derived from azo pyridone dyes: Structure characterization, thermal properties, and molecular docking studies" in Applied Organometallic Chemistry, 37, no. 10 (2023):e7219,
https://doi.org/10.1002/aoc.7219 . .

TY  - JOUR
AU  - Janićijević, Aleksandra
AU  - Filipović, Suzana
AU  - Sknepnek, Aleksandra
AU  - Vlahović, Branislav
AU  - Đorđević, Nenad
AU  - Kovačević, Danijela
AU  - Mirković, Miljana
AU  - Petronijević, Ivan
AU  - Živković, Predrag
AU  - Rogan, Jelena
AU  - Pavlović, Vladimir B.
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6805
AB  - In the search for environmentally friendly materials with a wide range of properties, polymer composites have emerged as a promising alternative due to their multifunctional properties. This study focuses on the synthesis of composite materials consisting of four components: bacterial nanocellulose (BNC) modified with magnetic Fe3O4, and a mixture of BaTiO3 (BT) and polyvinylidene fluoride (PVDF). The BT powder was mechanically activated prior to mixing with PVDF. The influence of BT mechanical activation and BNC with magnetic particles on the PVDF matrix was investigated. The obtained composite films’ structural characteristics, morphology, and dielectric properties are presented. This research provides insights into the relationship between mechanical activation of the filler and structural and dielectric properties in the PVDF/BT/BNC/Fe3O4 system, creating the way for the development of materials with a wide range of diverse properties that support the concept of green technologies.
PB  - MDPI
T2  - Polymers
T1  - Dielectric and Structural Properties of the Hybrid Material Polyvinylidene Fluoride-Bacterial Nanocellulose-Based Composite
IS  - 20
SP  - 4080
VL  - 15
DO  - 10.3390/polym15204080
ER  - 

@article{
author = "Janićijević, Aleksandra and Filipović, Suzana and Sknepnek, Aleksandra and Vlahović, Branislav and Đorđević, Nenad and Kovačević, Danijela and Mirković, Miljana and Petronijević, Ivan and Živković, Predrag and Rogan, Jelena and Pavlović, Vladimir B.",
year = "2023",
abstract = "In the search for environmentally friendly materials with a wide range of properties, polymer composites have emerged as a promising alternative due to their multifunctional properties. This study focuses on the synthesis of composite materials consisting of four components: bacterial nanocellulose (BNC) modified with magnetic Fe3O4, and a mixture of BaTiO3 (BT) and polyvinylidene fluoride (PVDF). The BT powder was mechanically activated prior to mixing with PVDF. The influence of BT mechanical activation and BNC with magnetic particles on the PVDF matrix was investigated. The obtained composite films’ structural characteristics, morphology, and dielectric properties are presented. This research provides insights into the relationship between mechanical activation of the filler and structural and dielectric properties in the PVDF/BT/BNC/Fe3O4 system, creating the way for the development of materials with a wide range of diverse properties that support the concept of green technologies.",
publisher = "MDPI",
journal = "Polymers",
title = "Dielectric and Structural Properties of the Hybrid Material Polyvinylidene Fluoride-Bacterial Nanocellulose-Based Composite",
number = "20",
pages = "4080",
volume = "15",
doi = "10.3390/polym15204080"
}

Janićijević, A., Filipović, S., Sknepnek, A., Vlahović, B., Đorđević, N., Kovačević, D., Mirković, M., Petronijević, I., Živković, P., Rogan, J.,& Pavlović, V. B.. (2023). Dielectric and Structural Properties of the Hybrid Material Polyvinylidene Fluoride-Bacterial Nanocellulose-Based Composite. in Polymers
MDPI., 15(20), 4080.
https://doi.org/10.3390/polym15204080

Janićijević A, Filipović S, Sknepnek A, Vlahović B, Đorđević N, Kovačević D, Mirković M, Petronijević I, Živković P, Rogan J, Pavlović VB. Dielectric and Structural Properties of the Hybrid Material Polyvinylidene Fluoride-Bacterial Nanocellulose-Based Composite. in Polymers. 2023;15(20):4080.
doi:10.3390/polym15204080 .

Janićijević, Aleksandra, Filipović, Suzana, Sknepnek, Aleksandra, Vlahović, Branislav, Đorđević, Nenad, Kovačević, Danijela, Mirković, Miljana, Petronijević, Ivan, Živković, Predrag, Rogan, Jelena, Pavlović, Vladimir B., "Dielectric and Structural Properties of the Hybrid Material Polyvinylidene Fluoride-Bacterial Nanocellulose-Based Composite" in Polymers, 15, no. 20 (2023):4080,
https://doi.org/10.3390/polym15204080 . .

TY  - JOUR
AU  - Obradović, Maja D.
AU  - Lačnjevac, Uroš Č.
AU  - Radmilović, Vuk V.
AU  - Gavrilović-Wohlmuther, Aleksandra
AU  - Kovač, Janez
AU  - Rogan, Jelena R.
AU  - Radmilović, Velimir R.
AU  - Gojković, Snežana Lj.
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6587
AB  - Two types of Cu-modified Pd catalysts supported on high area carbon were prepared: Pd nanoparticles modified with a sub-monolayer of underpotentially deposited Cu (Cu@Pd/C) and Pd-Cu alloy nanoparticles (Pd-Cu/C), and examined for the ethanol oxidation reaction (EOR) in alkaline solution. The catalysts were characterized by energy-dispersive X-ray spectroscopy, X-ray diffraction, transmission electron microscopy and X-ray photoelectron spectroscopy, as well as cyclic voltammetry. As reference catalysts, Pd/C and Pt/C were used. The electrochemically active surface area of all samples was determined from COads and Cuupd desorption and Pd oxide reduction, and used to assess their intrinsic activity for EOR. Intimate contact of Pd with Cu atoms enhanced its activity, regardless of the type of bimetal catalyst. The atomic Pd:Cu ratio between 2:1 and 4:1 appears to be optimal for high activity. The most active catalyst under the potentiodynamic conditions was Cu@Pd/C with θ(Cu) = 0.21,although Pd-Cu/C was superior during the potentiostatic test. All bimetallic catalysts surpassed Pd/C in mass activity. The EOR activity of Pt/C was higher compared to Pd-based catalysts at low potentials, both in terms of specific and mass activity, but with a significant decline over a 30-min potentiostatic stability test.
PB  - Elsevier B.V.
T2  - Journal of Electroanalytical Chemistry
T1  - Palladium-copper bimetallic surfaces as electrocatalysts for the ethanol oxidation in an alkaline medium
SP  - 117673
VL  - 944
DO  - 10.1016/j.jelechem.2023.117673
ER  - 

@article{
author = "Obradović, Maja D. and Lačnjevac, Uroš Č. and Radmilović, Vuk V. and Gavrilović-Wohlmuther, Aleksandra and Kovač, Janez and Rogan, Jelena R. and Radmilović, Velimir R. and Gojković, Snežana Lj.",
year = "2023",
abstract = "Two types of Cu-modified Pd catalysts supported on high area carbon were prepared: Pd nanoparticles modified with a sub-monolayer of underpotentially deposited Cu (Cu@Pd/C) and Pd-Cu alloy nanoparticles (Pd-Cu/C), and examined for the ethanol oxidation reaction (EOR) in alkaline solution. The catalysts were characterized by energy-dispersive X-ray spectroscopy, X-ray diffraction, transmission electron microscopy and X-ray photoelectron spectroscopy, as well as cyclic voltammetry. As reference catalysts, Pd/C and Pt/C were used. The electrochemically active surface area of all samples was determined from COads and Cuupd desorption and Pd oxide reduction, and used to assess their intrinsic activity for EOR. Intimate contact of Pd with Cu atoms enhanced its activity, regardless of the type of bimetal catalyst. The atomic Pd:Cu ratio between 2:1 and 4:1 appears to be optimal for high activity. The most active catalyst under the potentiodynamic conditions was Cu@Pd/C with θ(Cu) = 0.21,although Pd-Cu/C was superior during the potentiostatic test. All bimetallic catalysts surpassed Pd/C in mass activity. The EOR activity of Pt/C was higher compared to Pd-based catalysts at low potentials, both in terms of specific and mass activity, but with a significant decline over a 30-min potentiostatic stability test.",
publisher = "Elsevier B.V.",
journal = "Journal of Electroanalytical Chemistry",
title = "Palladium-copper bimetallic surfaces as electrocatalysts for the ethanol oxidation in an alkaline medium",
pages = "117673",
volume = "944",
doi = "10.1016/j.jelechem.2023.117673"
}

Obradović, M. D., Lačnjevac, U. Č., Radmilović, V. V., Gavrilović-Wohlmuther, A., Kovač, J., Rogan, J. R., Radmilović, V. R.,& Gojković, S. Lj.. (2023). Palladium-copper bimetallic surfaces as electrocatalysts for the ethanol oxidation in an alkaline medium. in Journal of Electroanalytical Chemistry
Elsevier B.V.., 944, 117673.
https://doi.org/10.1016/j.jelechem.2023.117673

Obradović MD, Lačnjevac UČ, Radmilović VV, Gavrilović-Wohlmuther A, Kovač J, Rogan JR, Radmilović VR, Gojković SL. Palladium-copper bimetallic surfaces as electrocatalysts for the ethanol oxidation in an alkaline medium. in Journal of Electroanalytical Chemistry. 2023;944:117673.
doi:10.1016/j.jelechem.2023.117673 .

Obradović, Maja D., Lačnjevac, Uroš Č., Radmilović, Vuk V., Gavrilović-Wohlmuther, Aleksandra, Kovač, Janez, Rogan, Jelena R., Radmilović, Velimir R., Gojković, Snežana Lj., "Palladium-copper bimetallic surfaces as electrocatalysts for the ethanol oxidation in an alkaline medium" in Journal of Electroanalytical Chemistry, 944 (2023):117673,
https://doi.org/10.1016/j.jelechem.2023.117673 . .

TY  - JOUR
AU  - Obradović, Nina
AU  - Filipović, Suzana
AU  - Fahrenholtz, William G.
AU  - Marinković, Bojan A.
AU  - Rogan, Jelena
AU  - Lević, Steva
AU  - Đorđević, Antonije
AU  - Pavlović, Vladimir B.
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6467
AB  - Magnesium aluminate has the spinel structure along with good mechanical, chemical, and thermal properties. Magnesium aluminate has a wide range of applications including refractory ceramics, optically transparent ceramic windows, and armors. Its low dielectric permeability and low loss tangent enable its applications for integrated electronic devices, as well. In this paper, MgO and Al2O3 powders were mixed in a one-to-one molar ratio and calcined at temperatures ranging from 1500 to 1800°C to produce phase pure spinel. Thereafter, pellets were crushed and treated in a planetary ball mill for 60 min to obtain a fine powder. All powders were examined for phase composition, crystal structure, and morphology. The obtained results showed that by increasing the temperature, samples with higher density were synthesized. Milling for 1 h led to formation of larger particles, but finer powders after milling. XRPD and Raman spectroscopy showed disorder in the crystal structure after milling.
AB  - Магнезијум алуминат поседује структуру спинела и добра механичка, хемијска и термичка својства. Има широк спектар примене, укључујући рефракторну керамику, оружје и оптички транспарентна керамичка стакла. Ниска диелектрична пермеабилност и тангенс губитака пружају овој керамици примену и у електричним направама. У овом раду, прахови MgO и Al2O3 су помешани у моларном односу 1:1 и калцинисани на температурама између 1500°C и 1800°C да би се добио спинел. Након тога, узорци су смрвљени и механички активирани у млину током 60 минута да би се добио фини уситњен прах. Одређени су фазни састав, кристална структура и морфологија свих прахова. Резултати су показали да са порастом температуре расте и густина синтетисаних узорака. Млевење од 1 сата води ка формирању већих честица, али финијих прахова након млевења. XRPD и Раман спектроскопија указују на неуређену кристалну структуру након млевења.
PB  - International Institute for the Science of Sintering (IISS)
T2  - Science of Sintering
T1  - Morphological and Structural Characterization of MgAl2O4 Spinel
EP  - 10
IS  - 1
SP  - 1
VL  - 55
DO  - 10.2298/SOS2301001O
ER  - 

@article{
author = "Obradović, Nina and Filipović, Suzana and Fahrenholtz, William G. and Marinković, Bojan A. and Rogan, Jelena and Lević, Steva and Đorđević, Antonije and Pavlović, Vladimir B.",
year = "2023",
abstract = "Magnesium aluminate has the spinel structure along with good mechanical, chemical, and thermal properties. Magnesium aluminate has a wide range of applications including refractory ceramics, optically transparent ceramic windows, and armors. Its low dielectric permeability and low loss tangent enable its applications for integrated electronic devices, as well. In this paper, MgO and Al2O3 powders were mixed in a one-to-one molar ratio and calcined at temperatures ranging from 1500 to 1800°C to produce phase pure spinel. Thereafter, pellets were crushed and treated in a planetary ball mill for 60 min to obtain a fine powder. All powders were examined for phase composition, crystal structure, and morphology. The obtained results showed that by increasing the temperature, samples with higher density were synthesized. Milling for 1 h led to formation of larger particles, but finer powders after milling. XRPD and Raman spectroscopy showed disorder in the crystal structure after milling., Магнезијум алуминат поседује структуру спинела и добра механичка, хемијска и термичка својства. Има широк спектар примене, укључујући рефракторну керамику, оружје и оптички транспарентна керамичка стакла. Ниска диелектрична пермеабилност и тангенс губитака пружају овој керамици примену и у електричним направама. У овом раду, прахови MgO и Al2O3 су помешани у моларном односу 1:1 и калцинисани на температурама између 1500°C и 1800°C да би се добио спинел. Након тога, узорци су смрвљени и механички активирани у млину током 60 минута да би се добио фини уситњен прах. Одређени су фазни састав, кристална структура и морфологија свих прахова. Резултати су показали да са порастом температуре расте и густина синтетисаних узорака. Млевење од 1 сата води ка формирању већих честица, али финијих прахова након млевења. XRPD и Раман спектроскопија указују на неуређену кристалну структуру након млевења.",
publisher = "International Institute for the Science of Sintering (IISS)",
journal = "Science of Sintering",
title = "Morphological and Structural Characterization of MgAl2O4 Spinel",
pages = "10-1",
number = "1",
volume = "55",
doi = "10.2298/SOS2301001O"
}

Obradović, N., Filipović, S., Fahrenholtz, W. G., Marinković, B. A., Rogan, J., Lević, S., Đorđević, A.,& Pavlović, V. B.. (2023). Morphological and Structural Characterization of MgAl2O4 Spinel. in Science of Sintering
International Institute for the Science of Sintering (IISS)., 55(1), 1-10.
https://doi.org/10.2298/SOS2301001O

Obradović N, Filipović S, Fahrenholtz WG, Marinković BA, Rogan J, Lević S, Đorđević A, Pavlović VB. Morphological and Structural Characterization of MgAl2O4 Spinel. in Science of Sintering. 2023;55(1):1-10.
doi:10.2298/SOS2301001O .

Obradović, Nina, Filipović, Suzana, Fahrenholtz, William G., Marinković, Bojan A., Rogan, Jelena, Lević, Steva, Đorđević, Antonije, Pavlović, Vladimir B., "Morphological and Structural Characterization of MgAl2O4 Spinel" in Science of Sintering, 55, no. 1 (2023):1-10,
https://doi.org/10.2298/SOS2301001O . .

TY  - JOUR
AU  - Lazić, Anita
AU  - Radovanović, Lidija
AU  - Rogan, Jelena
AU  - Valentić, Nataša
AU  - Janjić, Goran
AU  - Đorđević, Ivana
AU  - Trišović, Nemanja
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6504
AB  - The present study describes representative examples of supramolecular arrangement of 5-phenylhydantoins achieved through various N-H⋯O hydrogen-bonding patterns. Four derivatives, 5-ethyl-5-(4-methylphenyl)hydantoin (1) and three 5-methyl-5-(3- or 4-substituted phenyl)hydantoins (2-4), were synthesized by the Bucherer-Bergs reaction and their crystal structures were determined by the single crystal X-ray diffraction method. A racemate, racemic hydrate and conglomerate as outcomes of crystallization from racemic solutions were found here. The crystal structures were firstly subjected to Hirshfeld surfaces analysis. The development of hydrogen bonding driven two-dimensional assemblies such as tapes, ribbons and sheets was further analysed using DFT calculations in terms of contribution of dimeric motifs as building blocks, which are associated with the presence of intermolecular interactions. To explore qualitative correlations between intermolecular interactions determining the crystal structures of the investigated compounds and those underlying their biological activity, we performed a docking study on the neuronal voltage gated sodium channels, matrix metalloproteinase 12 and aldose reductase. The supramolecular profiles of the investigated compounds are also maintained in biological systems and as such are responsible for differences in their biological activities.
PB  - Royal Society of Chemistry
T2  - CrystEngComm
T1  - Exploring the supramolecular profile of 5-phenylhydantoins
EP  - 3654
IS  - 25
SP  - 3637
VL  - 25
DO  - 10.1039/d3ce00213f
ER  - 

@article{
author = "Lazić, Anita and Radovanović, Lidija and Rogan, Jelena and Valentić, Nataša and Janjić, Goran and Đorđević, Ivana and Trišović, Nemanja",
year = "2023",
abstract = "The present study describes representative examples of supramolecular arrangement of 5-phenylhydantoins achieved through various N-H⋯O hydrogen-bonding patterns. Four derivatives, 5-ethyl-5-(4-methylphenyl)hydantoin (1) and three 5-methyl-5-(3- or 4-substituted phenyl)hydantoins (2-4), were synthesized by the Bucherer-Bergs reaction and their crystal structures were determined by the single crystal X-ray diffraction method. A racemate, racemic hydrate and conglomerate as outcomes of crystallization from racemic solutions were found here. The crystal structures were firstly subjected to Hirshfeld surfaces analysis. The development of hydrogen bonding driven two-dimensional assemblies such as tapes, ribbons and sheets was further analysed using DFT calculations in terms of contribution of dimeric motifs as building blocks, which are associated with the presence of intermolecular interactions. To explore qualitative correlations between intermolecular interactions determining the crystal structures of the investigated compounds and those underlying their biological activity, we performed a docking study on the neuronal voltage gated sodium channels, matrix metalloproteinase 12 and aldose reductase. The supramolecular profiles of the investigated compounds are also maintained in biological systems and as such are responsible for differences in their biological activities.",
publisher = "Royal Society of Chemistry",
journal = "CrystEngComm",
title = "Exploring the supramolecular profile of 5-phenylhydantoins",
pages = "3654-3637",
number = "25",
volume = "25",
doi = "10.1039/d3ce00213f"
}

Lazić, A., Radovanović, L., Rogan, J., Valentić, N., Janjić, G., Đorđević, I.,& Trišović, N.. (2023). Exploring the supramolecular profile of 5-phenylhydantoins. in CrystEngComm
Royal Society of Chemistry., 25(25), 3637-3654.
https://doi.org/10.1039/d3ce00213f

Lazić A, Radovanović L, Rogan J, Valentić N, Janjić G, Đorđević I, Trišović N. Exploring the supramolecular profile of 5-phenylhydantoins. in CrystEngComm. 2023;25(25):3637-3654.
doi:10.1039/d3ce00213f .

Lazić, Anita, Radovanović, Lidija, Rogan, Jelena, Valentić, Nataša, Janjić, Goran, Đorđević, Ivana, Trišović, Nemanja, "Exploring the supramolecular profile of 5-phenylhydantoins" in CrystEngComm, 25, no. 25 (2023):3637-3654,
https://doi.org/10.1039/d3ce00213f . .

TY  - JOUR
AU  - Obradović, Nina
AU  - Feng, Lun
AU  - Filipović, Suzana
AU  - Mirković, Miljana
AU  - Kosanović, Darko
AU  - Rogan, Jelena
AU  - Fahrenholtz, William G.
PY  - 2023
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6610
AB  - Zirconium carbide ceramics were prepared by carbothermal reduction of ZrO2 and C that were mixed by high-energy ball milling. Powders were milled for times from 0 to 120 min in air. As milling time increased, the surface area of the powders increased, indicating significant particle size reduction. Milled powders were reacted at 1600 °C and then densified by spark plasma sintering at 2000 °C, which was sufficient to convert the starting powders to zirconium carbide. Unmilled powders did not reach full density. Milled powders reached full density, but ZrO2 impurities were found for specimens prepared from powders milled for 60 and 120 min. Microstructure analysis showed that grain size was less than 2 µm for ceramics produced from powder milled for 15 min. Based on densification onset temperature and impurity levels, a milling time of 15 min gives the best balance of particle size reduction to promote densification while minimizing impurity levels.
PB  - Elsevier Ltd
T2  - Journal of the European Ceramic Society
T1  - Effect of mechanical activation on carbothermal synthesis and densification of ZrC
DO  - 10.1016/j.jeurceramsoc.2023.08.007
ER  - 

@article{
author = "Obradović, Nina and Feng, Lun and Filipović, Suzana and Mirković, Miljana and Kosanović, Darko and Rogan, Jelena and Fahrenholtz, William G.",
year = "2023",
abstract = "Zirconium carbide ceramics were prepared by carbothermal reduction of ZrO2 and C that were mixed by high-energy ball milling. Powders were milled for times from 0 to 120 min in air. As milling time increased, the surface area of the powders increased, indicating significant particle size reduction. Milled powders were reacted at 1600 °C and then densified by spark plasma sintering at 2000 °C, which was sufficient to convert the starting powders to zirconium carbide. Unmilled powders did not reach full density. Milled powders reached full density, but ZrO2 impurities were found for specimens prepared from powders milled for 60 and 120 min. Microstructure analysis showed that grain size was less than 2 µm for ceramics produced from powder milled for 15 min. Based on densification onset temperature and impurity levels, a milling time of 15 min gives the best balance of particle size reduction to promote densification while minimizing impurity levels.",
publisher = "Elsevier Ltd",
journal = "Journal of the European Ceramic Society",
title = "Effect of mechanical activation on carbothermal synthesis and densification of ZrC",
doi = "10.1016/j.jeurceramsoc.2023.08.007"
}

Obradović, N., Feng, L., Filipović, S., Mirković, M., Kosanović, D., Rogan, J.,& Fahrenholtz, W. G.. (2023). Effect of mechanical activation on carbothermal synthesis and densification of ZrC. in Journal of the European Ceramic Society
Elsevier Ltd..
https://doi.org/10.1016/j.jeurceramsoc.2023.08.007

Obradović N, Feng L, Filipović S, Mirković M, Kosanović D, Rogan J, Fahrenholtz WG. Effect of mechanical activation on carbothermal synthesis and densification of ZrC. in Journal of the European Ceramic Society. 2023;.
doi:10.1016/j.jeurceramsoc.2023.08.007 .

Obradović, Nina, Feng, Lun, Filipović, Suzana, Mirković, Miljana, Kosanović, Darko, Rogan, Jelena, Fahrenholtz, William G., "Effect of mechanical activation on carbothermal synthesis and densification of ZrC" in Journal of the European Ceramic Society (2023),
https://doi.org/10.1016/j.jeurceramsoc.2023.08.007 . .

TY  - CONF
AU  - Radovanović, Lidija
AU  - Kremenović, Aleksandar
AU  - Radovanović, Željko
AU  - Rogan, Jelena
PY  - 2022
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6719
AB  - The increasing interest for nanosized mixed metal oxides such as spinels and
spinel-based materials in last decades has been motivated by their wide applications
in photocatalysis, magnetism or solar cells [1]. So far, those materials have been
obtained by conventional ceramic routes that involved high temperature treatments
of precursors like mixed nitrates, carbonates or hydroxides [1]. An approach based
on thermal degradation of metal-organic coordination compounds has been found as
a promising for the preparation of fine-dispersed spinel and spinel-based oxides,
mostly because of the control over stoichiometry as well as the possibility to obtain
the materials with the homogeneous distribution of metal ions [1].
As a continuation of our research relating to the design and synthesis of metal–
organic coordination compounds with the aim of obtaining possibly new functional
materials [2], herein we present the synthesis and characterization of new Mn(II)–
dipyridylamine coordination compound with tetraanion of 1,2,4,5-
benzenetetracarboxylic (pyromellitic) acid. The complex was used as a single-source
precursor for the preparation of nanosized Mn2O3/Mn3O4, Mn2O3 and Mn3O4 by
direct thermolysis in air atmosphere at 450, 965 and 1200 °C, respectively. The main
goal of this research was to investigate the influence of decomposition temperature
of the precursor on stoichiometry of the resulting nanocrystalline spinel-based
manganese oxides. The structural, morphological and spectroscopic properties of
these ceramic materials were also investigated.
PB  - Belgrade : Institut za multidisciplinarna istraživanja
C3  - Programme and the Book of Abstracts / 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia
T1  - The use of manganese(II)-pyromellitate complex precursor for the synthesis of nanosized manganese oxides
SP  - 60
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6719
ER  - 

@conference{
author = "Radovanović, Lidija and Kremenović, Aleksandar and Radovanović, Željko and Rogan, Jelena",
year = "2022",
abstract = "The increasing interest for nanosized mixed metal oxides such as spinels and
spinel-based materials in last decades has been motivated by their wide applications
in photocatalysis, magnetism or solar cells [1]. So far, those materials have been
obtained by conventional ceramic routes that involved high temperature treatments
of precursors like mixed nitrates, carbonates or hydroxides [1]. An approach based
on thermal degradation of metal-organic coordination compounds has been found as
a promising for the preparation of fine-dispersed spinel and spinel-based oxides,
mostly because of the control over stoichiometry as well as the possibility to obtain
the materials with the homogeneous distribution of metal ions [1].
As a continuation of our research relating to the design and synthesis of metal–
organic coordination compounds with the aim of obtaining possibly new functional
materials [2], herein we present the synthesis and characterization of new Mn(II)–
dipyridylamine coordination compound with tetraanion of 1,2,4,5-
benzenetetracarboxylic (pyromellitic) acid. The complex was used as a single-source
precursor for the preparation of nanosized Mn2O3/Mn3O4, Mn2O3 and Mn3O4 by
direct thermolysis in air atmosphere at 450, 965 and 1200 °C, respectively. The main
goal of this research was to investigate the influence of decomposition temperature
of the precursor on stoichiometry of the resulting nanocrystalline spinel-based
manganese oxides. The structural, morphological and spectroscopic properties of
these ceramic materials were also investigated.",
publisher = "Belgrade : Institut za multidisciplinarna istraživanja",
journal = "Programme and the Book of Abstracts / 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia",
title = "The use of manganese(II)-pyromellitate complex precursor for the synthesis of nanosized manganese oxides",
pages = "60",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6719"
}

Radovanović, L., Kremenović, A., Radovanović, Ž.,& Rogan, J.. (2022). The use of manganese(II)-pyromellitate complex precursor for the synthesis of nanosized manganese oxides. in Programme and the Book of Abstracts / 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia
Belgrade : Institut za multidisciplinarna istraživanja., 60.
https://hdl.handle.net/21.15107/rcub_technorep_6719

Radovanović L, Kremenović A, Radovanović Ž, Rogan J. The use of manganese(II)-pyromellitate complex precursor for the synthesis of nanosized manganese oxides. in Programme and the Book of Abstracts / 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia. 2022;:60.
https://hdl.handle.net/21.15107/rcub_technorep_6719 .

Radovanović, Lidija, Kremenović, Aleksandar, Radovanović, Željko, Rogan, Jelena, "The use of manganese(II)-pyromellitate complex precursor for the synthesis of nanosized manganese oxides" in Programme and the Book of Abstracts / 6th Conference of The Serbian Society for Ceramic Materials, 6CSCS-2022, June 28-29, 2022, Belgrade, Serbia (2022):60,
https://hdl.handle.net/21.15107/rcub_technorep_6719 .

TY  - CONF
AU  - Radovanović, Lidija
AU  - Lađarević, Jelena
AU  - Božić, Bojan
AU  - Kasalović, Marijana
AU  - Pantelić, Nebojša
AU  - Mijin, Dušan
AU  - Rogan, Jelena
PY  - 2022
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6724
AB  - 2-Quinolones represent important structural motifs in the numerous biologically active compounds
and naturally occurring alkaloids. Their derivatives show remarkable diversity of pharmalogical
properties such as antibacterial, antifungal, anticancer, antitubercular, anti-inflammatory, and
antihypertensive and play a significant role in the development of the new pharmaceuticals. On the
other hand, propanoic acid derivatives are known for their uniqe terapeutic activity. In an effort to
merge these two structural motifs, two-step synthesis of 3-(4-methyl-2-oxoquinolinyl)propanoic
acid, 1, was performed. The obtained compound was characterized by melting point, FTIR and
NMR spectra. The single crystals of molecule 1, was prepared by slow evaporation from the ethyl
acetate solution. The single crystal X-ray analysis revealed that molecule 1 crystallizes in
monoclinic P21/c space group with Z = 4. The main structural feature is pseudo wavy layer formed
by O–H···O and C–H···O interactions between adjacent molecules, whereas among the layers π···π
stacking and C–H···π interactions were observed, resulting in the formation of supramolecular
network. The main crystallographic data for 1: C13H13NO3, a = 9.2414(4), b = 9.0128(3),
c = 13.6567(6) Å, β = 109.676(4) °, V = 1071.06(8) Å
3
. The refinement based on F
2
(156
parameters) yielded: R1 = 0.0456, wR2 = 0.1287, S = 1.068 for all data, and R1 = 0.0433 for 1765
reflections with I ≥ 2σ(I).
PB  - Banja Luka : University in Banjaluka, Faculty of Technology
C3  - Book of Abstracts / XIV Conference of Chemists, Technologists and Environmentalists of Republic of Srpska, Banja Luka, October 21-22, 2022
T1  - Synthesis, characterization and crystal structure of the 2-quinolone derivative
SP  - 22
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6724
ER  - 

@conference{
author = "Radovanović, Lidija and Lađarević, Jelena and Božić, Bojan and Kasalović, Marijana and Pantelić, Nebojša and Mijin, Dušan and Rogan, Jelena",
year = "2022",
abstract = "2-Quinolones represent important structural motifs in the numerous biologically active compounds
and naturally occurring alkaloids. Their derivatives show remarkable diversity of pharmalogical
properties such as antibacterial, antifungal, anticancer, antitubercular, anti-inflammatory, and
antihypertensive and play a significant role in the development of the new pharmaceuticals. On the
other hand, propanoic acid derivatives are known for their uniqe terapeutic activity. In an effort to
merge these two structural motifs, two-step synthesis of 3-(4-methyl-2-oxoquinolinyl)propanoic
acid, 1, was performed. The obtained compound was characterized by melting point, FTIR and
NMR spectra. The single crystals of molecule 1, was prepared by slow evaporation from the ethyl
acetate solution. The single crystal X-ray analysis revealed that molecule 1 crystallizes in
monoclinic P21/c space group with Z = 4. The main structural feature is pseudo wavy layer formed
by O–H···O and C–H···O interactions between adjacent molecules, whereas among the layers π···π
stacking and C–H···π interactions were observed, resulting in the formation of supramolecular
network. The main crystallographic data for 1: C13H13NO3, a = 9.2414(4), b = 9.0128(3),
c = 13.6567(6) Å, β = 109.676(4) °, V = 1071.06(8) Å
3
. The refinement based on F
2
(156
parameters) yielded: R1 = 0.0456, wR2 = 0.1287, S = 1.068 for all data, and R1 = 0.0433 for 1765
reflections with I ≥ 2σ(I).",
publisher = "Banja Luka : University in Banjaluka, Faculty of Technology",
journal = "Book of Abstracts / XIV Conference of Chemists, Technologists and Environmentalists of Republic of Srpska, Banja Luka, October 21-22, 2022",
title = "Synthesis, characterization and crystal structure of the 2-quinolone derivative",
pages = "22",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6724"
}

Radovanović, L., Lađarević, J., Božić, B., Kasalović, M., Pantelić, N., Mijin, D.,& Rogan, J.. (2022). Synthesis, characterization and crystal structure of the 2-quinolone derivative. in Book of Abstracts / XIV Conference of Chemists, Technologists and Environmentalists of Republic of Srpska, Banja Luka, October 21-22, 2022
Banja Luka : University in Banjaluka, Faculty of Technology., 22.
https://hdl.handle.net/21.15107/rcub_technorep_6724

Radovanović L, Lađarević J, Božić B, Kasalović M, Pantelić N, Mijin D, Rogan J. Synthesis, characterization and crystal structure of the 2-quinolone derivative. in Book of Abstracts / XIV Conference of Chemists, Technologists and Environmentalists of Republic of Srpska, Banja Luka, October 21-22, 2022. 2022;:22.
https://hdl.handle.net/21.15107/rcub_technorep_6724 .

Radovanović, Lidija, Lađarević, Jelena, Božić, Bojan, Kasalović, Marijana, Pantelić, Nebojša, Mijin, Dušan, Rogan, Jelena, "Synthesis, characterization and crystal structure of the 2-quinolone derivative" in Book of Abstracts / XIV Conference of Chemists, Technologists and Environmentalists of Republic of Srpska, Banja Luka, October 21-22, 2022 (2022):22,
https://hdl.handle.net/21.15107/rcub_technorep_6724 .

TY  - CONF
AU  - Radovanović, Lidija
AU  - Radovanović, Željko
AU  - Kremenović, Aleksandar
AU  - Simović, Bojana
AU  - Vasić, Milica V.
AU  - Rogan, Jelena
PY  - 2022
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6723
AB  - In recent years, thermal decomposition studies of transition metal complexes with
benzenepolycarboxylate ligands have become an area of a great importance due to the possibility of
obtaining useful metal oxides with desirable electrical, magnetic and catalytic properties [1]. As a
contrast to conventional methods for the preparation of metal oxides, such as hydrothermal or sol–
gel treatment, thermolysis is faster, more efficient and environmentally friendly. Mn(II)–dipya
(dipya = 2,2’-dipyridylamine) complex with tetraanion of 1,2,4,5-benzenetetracarboxylic
(pyromellitic, H4pyr) acid, [Mn2(dipya)2(pyr)(H2O)2], has been prepared and characterized by
elemental, spectral and microscopy analyses. Direct thermolysis of the complex up to 1200 °C in an
air atmosphere yielded spinel Mn3O4 oxide material. The obtained Mn3O4 has been characterized
for its structural, spectroscopic, morphological and optical properties. The possibilities of using this
oxide as photocatalyst or co-photocatalyst for removing textile organic dyes, as well as inorganic
pigmentary material, were also investigated and discussed.
PB  - Banja Luka : University in Banjaluka, Faculty of Technology
C3  - Book of Abstracts / XIV Conference of Chemists, Technologists and Environmentalists of Republic of Srpska, Banja Luka, October 21-22, 2022
T1  - Manganese-pyromellitate complex as a precursor for preparation of spinel Mn3O4
SP  - 192
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6723
ER  - 

@conference{
author = "Radovanović, Lidija and Radovanović, Željko and Kremenović, Aleksandar and Simović, Bojana and Vasić, Milica V. and Rogan, Jelena",
year = "2022",
abstract = "In recent years, thermal decomposition studies of transition metal complexes with
benzenepolycarboxylate ligands have become an area of a great importance due to the possibility of
obtaining useful metal oxides with desirable electrical, magnetic and catalytic properties [1]. As a
contrast to conventional methods for the preparation of metal oxides, such as hydrothermal or sol–
gel treatment, thermolysis is faster, more efficient and environmentally friendly. Mn(II)–dipya
(dipya = 2,2’-dipyridylamine) complex with tetraanion of 1,2,4,5-benzenetetracarboxylic
(pyromellitic, H4pyr) acid, [Mn2(dipya)2(pyr)(H2O)2], has been prepared and characterized by
elemental, spectral and microscopy analyses. Direct thermolysis of the complex up to 1200 °C in an
air atmosphere yielded spinel Mn3O4 oxide material. The obtained Mn3O4 has been characterized
for its structural, spectroscopic, morphological and optical properties. The possibilities of using this
oxide as photocatalyst or co-photocatalyst for removing textile organic dyes, as well as inorganic
pigmentary material, were also investigated and discussed.",
publisher = "Banja Luka : University in Banjaluka, Faculty of Technology",
journal = "Book of Abstracts / XIV Conference of Chemists, Technologists and Environmentalists of Republic of Srpska, Banja Luka, October 21-22, 2022",
title = "Manganese-pyromellitate complex as a precursor for preparation of spinel Mn3O4",
pages = "192",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6723"
}

Radovanović, L., Radovanović, Ž., Kremenović, A., Simović, B., Vasić, M. V.,& Rogan, J.. (2022). Manganese-pyromellitate complex as a precursor for preparation of spinel Mn3O4. in Book of Abstracts / XIV Conference of Chemists, Technologists and Environmentalists of Republic of Srpska, Banja Luka, October 21-22, 2022
Banja Luka : University in Banjaluka, Faculty of Technology., 192.
https://hdl.handle.net/21.15107/rcub_technorep_6723

Radovanović L, Radovanović Ž, Kremenović A, Simović B, Vasić MV, Rogan J. Manganese-pyromellitate complex as a precursor for preparation of spinel Mn3O4. in Book of Abstracts / XIV Conference of Chemists, Technologists and Environmentalists of Republic of Srpska, Banja Luka, October 21-22, 2022. 2022;:192.
https://hdl.handle.net/21.15107/rcub_technorep_6723 .

Radovanović, Lidija, Radovanović, Željko, Kremenović, Aleksandar, Simović, Bojana, Vasić, Milica V., Rogan, Jelena, "Manganese-pyromellitate complex as a precursor for preparation of spinel Mn3O4" in Book of Abstracts / XIV Conference of Chemists, Technologists and Environmentalists of Republic of Srpska, Banja Luka, October 21-22, 2022 (2022):192,
https://hdl.handle.net/21.15107/rcub_technorep_6723 .

TY  - CONF
AU  - Lazić, Anita M.
AU  - Radovanović, Lidija D.
AU  - Rogan, Jelena R.
AU  - Trišović, Nemanja P.
PY  - 2022
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6774
AB  - The wide range of pharmacological activities (e.g. antiviral, antifungal, antibacterical,
antiinflamatory, leishmanicidal and antidepresant) has already been attributed to the
xanthenediones, a group of synthetic heterocyclic compounds possessing a pyran
nucleus fused on either side with cyclohex-2-enone rings [1]. In this work, two 3,3,6,6-
tetramethyl-9-substituted-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-diones (Figure
1) were synthesized and their crystal stuctures were determined by single crystal X-ray
diffraction. The main structural feature in compound 1 is a supramolecular chain along
the a-axis formed by O4–H4···O2 hydrogen bond and C13–H13···O4 and Br1···Br2
interactions between the adjacent asymmetric units, while the formation of
supramolecular network is further achieved by C–H···π interactions between the
adjacent chains. The main motif in 2 is a dimer formed via O4–H4···O2 hydrogen bond
and Cl1···π interactions. The neighbouring dimers are connected through strong C7–
H7A···π interactions, thus resulting in formation of a zigzag chain parallel to the c-axis.
Weak C–H···π interactions link the adjacent chains into a supramolecular layer. This
work may provide a basis for design of new biologically active xanthenediones both at
the molecular and supramolecular level.
PB  - Belgrade : Serbian Chemical Society
PB  - Belgrade : Serbian Young Chemists Club
C3  - Book of abstracts / 8th Conference of the Young Chemists of Serbia, Belgrade, 29th October 2022
T1  - Supramolecular architectures of selected xanthenedione derivatives
SP  - 117
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6774
ER  - 

@conference{
author = "Lazić, Anita M. and Radovanović, Lidija D. and Rogan, Jelena R. and Trišović, Nemanja P.",
year = "2022",
abstract = "The wide range of pharmacological activities (e.g. antiviral, antifungal, antibacterical,
antiinflamatory, leishmanicidal and antidepresant) has already been attributed to the
xanthenediones, a group of synthetic heterocyclic compounds possessing a pyran
nucleus fused on either side with cyclohex-2-enone rings [1]. In this work, two 3,3,6,6-
tetramethyl-9-substituted-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-diones (Figure
1) were synthesized and their crystal stuctures were determined by single crystal X-ray
diffraction. The main structural feature in compound 1 is a supramolecular chain along
the a-axis formed by O4–H4···O2 hydrogen bond and C13–H13···O4 and Br1···Br2
interactions between the adjacent asymmetric units, while the formation of
supramolecular network is further achieved by C–H···π interactions between the
adjacent chains. The main motif in 2 is a dimer formed via O4–H4···O2 hydrogen bond
and Cl1···π interactions. The neighbouring dimers are connected through strong C7–
H7A···π interactions, thus resulting in formation of a zigzag chain parallel to the c-axis.
Weak C–H···π interactions link the adjacent chains into a supramolecular layer. This
work may provide a basis for design of new biologically active xanthenediones both at
the molecular and supramolecular level.",
publisher = "Belgrade : Serbian Chemical Society, Belgrade : Serbian Young Chemists Club",
journal = "Book of abstracts / 8th Conference of the Young Chemists of Serbia, Belgrade, 29th October 2022",
title = "Supramolecular architectures of selected xanthenedione derivatives",
pages = "117",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6774"
}

Lazić, A. M., Radovanović, L. D., Rogan, J. R.,& Trišović, N. P.. (2022). Supramolecular architectures of selected xanthenedione derivatives. in Book of abstracts / 8th Conference of the Young Chemists of Serbia, Belgrade, 29th October 2022
Belgrade : Serbian Chemical Society., 117.
https://hdl.handle.net/21.15107/rcub_technorep_6774

Lazić AM, Radovanović LD, Rogan JR, Trišović NP. Supramolecular architectures of selected xanthenedione derivatives. in Book of abstracts / 8th Conference of the Young Chemists of Serbia, Belgrade, 29th October 2022. 2022;:117.
https://hdl.handle.net/21.15107/rcub_technorep_6774 .

Lazić, Anita M., Radovanović, Lidija D., Rogan, Jelena R., Trišović, Nemanja P., "Supramolecular architectures of selected xanthenedione derivatives" in Book of abstracts / 8th Conference of the Young Chemists of Serbia, Belgrade, 29th October 2022 (2022):117,
https://hdl.handle.net/21.15107/rcub_technorep_6774 .

TY  - CONF
AU  - Lazić, Anita
AU  - Radovanović, Lidija
AU  - Rogan, Jelena
AU  - Janjić, Goran
AU  - Trišović, Nemanja
AU  - Đorđević, Ivana
PY  - 2022
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6767
AB  - Derivat cikloheksan-5-spirohidantoina (Slika 1) je sintetisan, određena je njegova kristalna
struktura i urađena kvantno-hemijska analiza. Kristalno pakovanje grade mreže
supramolekulskih R6
4
(32) prstenova postavljenih međusobno paralelno, pri čemu se
formiraju linearni kanali. Određene su vrednosti energije intermolekulskih interakcija za
različite dimerne motive dobijene iz kristalne strukture. Uzimajući u razmatranje
prethodno strukturno okarakterisane srodne spirohidantoine [1], dobijena je serija
jedinjenja koja je omogućila procenu uticaja supstituenata na njihovu molekulsku i
kristalnu strukturu.
AB  - A spirohydantoin derivative (Figure 1) was synthesized and its crystal structure was
determined by single crystal X-ray diffraction and analysed by DFT calculations. The
crystal packing is made of supramolecular nets of R6
4
(32) rings linked together to form
stacks that enclose linear channels. The intermolecular interaction energies are quantified
for various dimeric motifs. By including the previously reported structurally-related
spirohydantoins [1], we created a set of compounds that enabled us to evaluate substituent
effects on both molecular and crystal structures.
PB  - Beograd : Srpsko hemijsko društvo
C3  - Kratki izvodi radova ; Knjiga radova / 58. savetovanje Srpskog hemijskog društva, Beograd, 9. i 10. jun 2022. godine
T1  - Proučavanje konformacije i kristalne strukture odabranih derivata cikloheksan-5-spirohidantoina
T1  - Insights into conformational and cristal structure features of selected cyclohexane-5-spirohydantoin derivatives
SP  - 138
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6767
ER  - 

@conference{
author = "Lazić, Anita and Radovanović, Lidija and Rogan, Jelena and Janjić, Goran and Trišović, Nemanja and Đorđević, Ivana",
year = "2022",
abstract = "Derivat cikloheksan-5-spirohidantoina (Slika 1) je sintetisan, određena je njegova kristalna
struktura i urađena kvantno-hemijska analiza. Kristalno pakovanje grade mreže
supramolekulskih R6
4
(32) prstenova postavljenih međusobno paralelno, pri čemu se
formiraju linearni kanali. Određene su vrednosti energije intermolekulskih interakcija za
različite dimerne motive dobijene iz kristalne strukture. Uzimajući u razmatranje
prethodno strukturno okarakterisane srodne spirohidantoine [1], dobijena je serija
jedinjenja koja je omogućila procenu uticaja supstituenata na njihovu molekulsku i
kristalnu strukturu., A spirohydantoin derivative (Figure 1) was synthesized and its crystal structure was
determined by single crystal X-ray diffraction and analysed by DFT calculations. The
crystal packing is made of supramolecular nets of R6
4
(32) rings linked together to form
stacks that enclose linear channels. The intermolecular interaction energies are quantified
for various dimeric motifs. By including the previously reported structurally-related
spirohydantoins [1], we created a set of compounds that enabled us to evaluate substituent
effects on both molecular and crystal structures.",
publisher = "Beograd : Srpsko hemijsko društvo",
journal = "Kratki izvodi radova ; Knjiga radova / 58. savetovanje Srpskog hemijskog društva, Beograd, 9. i 10. jun 2022. godine",
title = "Proučavanje konformacije i kristalne strukture odabranih derivata cikloheksan-5-spirohidantoina, Insights into conformational and cristal structure features of selected cyclohexane-5-spirohydantoin derivatives",
pages = "138",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6767"
}

Lazić, A., Radovanović, L., Rogan, J., Janjić, G., Trišović, N.,& Đorđević, I.. (2022). Proučavanje konformacije i kristalne strukture odabranih derivata cikloheksan-5-spirohidantoina. in Kratki izvodi radova ; Knjiga radova / 58. savetovanje Srpskog hemijskog društva, Beograd, 9. i 10. jun 2022. godine
Beograd : Srpsko hemijsko društvo., 138.
https://hdl.handle.net/21.15107/rcub_technorep_6767

Lazić A, Radovanović L, Rogan J, Janjić G, Trišović N, Đorđević I. Proučavanje konformacije i kristalne strukture odabranih derivata cikloheksan-5-spirohidantoina. in Kratki izvodi radova ; Knjiga radova / 58. savetovanje Srpskog hemijskog društva, Beograd, 9. i 10. jun 2022. godine. 2022;:138.
https://hdl.handle.net/21.15107/rcub_technorep_6767 .

Lazić, Anita, Radovanović, Lidija, Rogan, Jelena, Janjić, Goran, Trišović, Nemanja, Đorđević, Ivana, "Proučavanje konformacije i kristalne strukture odabranih derivata cikloheksan-5-spirohidantoina" in Kratki izvodi radova ; Knjiga radova / 58. savetovanje Srpskog hemijskog društva, Beograd, 9. i 10. jun 2022. godine (2022):138,
https://hdl.handle.net/21.15107/rcub_technorep_6767 .

TY  - CONF
AU  - Rogan, Jelena
AU  - Radovanović, Lidija
AU  - Simović, Bojana
AU  - Radovanović, Željko
AU  - Mihajlovski, Katarina
AU  - Dapčević, Aleksandra
PY  - 2022
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/7404
AB  - Zinc oxide nanoparticles (ZnO-NPs) have been a subject of numerous researches owing to their multifunctional properties in many applications, such as solar cells, UV light-emitting devices, gas sensors and photocatalysts. ZnO-NPs can be synthesized through various methods and their features can be tailored by shape and size, resulting in new applications relevant to their structural properties. The synthesis of ZnO-NPs via controlled thermal decomposition of the single-source precursors represents a novel synthetic methodology. The basic goal of this study was to investigate the influence of precursors on crystallite size and morphology of the resulting ZnO-NPs. Four structurally characterized Zn complexes with different benzenepolycarboxylato ligands [1] were used as precursors for investigation of photocatalytic and antimicrobial effects of thermally obtained ZnO-NPs. The XRPD and FESEM analysis of ZnO-NPs, prepared by thermolysis of Zn precursors at 450 °C in the air atmosphere, revealed hexagonal wurtzite structure (space group P63mc, a ≈ 3.25 and c ≈ 5.21 Å) with an average crystallite size in the range of 39–47 nm and similar morphology. The best photocatalytic activity for degradation of Reactive orange 16 dye has been observed for ZnO-NPs where crystallites form the smallest agglomerates. All obtained ZnO-NPs showed excellent inhibitory effect against Gram-positive bacteria Staphylococcus aureus and Gram-negative bacteria Escherichia coli.
PB  - Zagreb : Croatian Association of Crystallographers
C3  - Book of Abstracts / The European Powder Diffraction Conference EPDIC 17, Šibenik, Croatia, 31 May – 03 June 2022
T1  - Photocatalytic and antimicrobial effects of zinc oxide nanoparticles prepared by thermal decomposition of zinc benzenepolycarboxylato complexes
SP  - 127
UR  - https://hdl.handle.net/21.15107/rcub_technorep_7404
ER  - 

@conference{
author = "Rogan, Jelena and Radovanović, Lidija and Simović, Bojana and Radovanović, Željko and Mihajlovski, Katarina and Dapčević, Aleksandra",
year = "2022",
abstract = "Zinc oxide nanoparticles (ZnO-NPs) have been a subject of numerous researches owing to their multifunctional properties in many applications, such as solar cells, UV light-emitting devices, gas sensors and photocatalysts. ZnO-NPs can be synthesized through various methods and their features can be tailored by shape and size, resulting in new applications relevant to their structural properties. The synthesis of ZnO-NPs via controlled thermal decomposition of the single-source precursors represents a novel synthetic methodology. The basic goal of this study was to investigate the influence of precursors on crystallite size and morphology of the resulting ZnO-NPs. Four structurally characterized Zn complexes with different benzenepolycarboxylato ligands [1] were used as precursors for investigation of photocatalytic and antimicrobial effects of thermally obtained ZnO-NPs. The XRPD and FESEM analysis of ZnO-NPs, prepared by thermolysis of Zn precursors at 450 °C in the air atmosphere, revealed hexagonal wurtzite structure (space group P63mc, a ≈ 3.25 and c ≈ 5.21 Å) with an average crystallite size in the range of 39–47 nm and similar morphology. The best photocatalytic activity for degradation of Reactive orange 16 dye has been observed for ZnO-NPs where crystallites form the smallest agglomerates. All obtained ZnO-NPs showed excellent inhibitory effect against Gram-positive bacteria Staphylococcus aureus and Gram-negative bacteria Escherichia coli.",
publisher = "Zagreb : Croatian Association of Crystallographers",
journal = "Book of Abstracts / The European Powder Diffraction Conference EPDIC 17, Šibenik, Croatia, 31 May – 03 June 2022",
title = "Photocatalytic and antimicrobial effects of zinc oxide nanoparticles prepared by thermal decomposition of zinc benzenepolycarboxylato complexes",
pages = "127",
url = "https://hdl.handle.net/21.15107/rcub_technorep_7404"
}

Rogan, J., Radovanović, L., Simović, B., Radovanović, Ž., Mihajlovski, K.,& Dapčević, A.. (2022). Photocatalytic and antimicrobial effects of zinc oxide nanoparticles prepared by thermal decomposition of zinc benzenepolycarboxylato complexes. in Book of Abstracts / The European Powder Diffraction Conference EPDIC 17, Šibenik, Croatia, 31 May – 03 June 2022
Zagreb : Croatian Association of Crystallographers., 127.
https://hdl.handle.net/21.15107/rcub_technorep_7404

Rogan J, Radovanović L, Simović B, Radovanović Ž, Mihajlovski K, Dapčević A. Photocatalytic and antimicrobial effects of zinc oxide nanoparticles prepared by thermal decomposition of zinc benzenepolycarboxylato complexes. in Book of Abstracts / The European Powder Diffraction Conference EPDIC 17, Šibenik, Croatia, 31 May – 03 June 2022. 2022;:127.
https://hdl.handle.net/21.15107/rcub_technorep_7404 .

Rogan, Jelena, Radovanović, Lidija, Simović, Bojana, Radovanović, Željko, Mihajlovski, Katarina, Dapčević, Aleksandra, "Photocatalytic and antimicrobial effects of zinc oxide nanoparticles prepared by thermal decomposition of zinc benzenepolycarboxylato complexes" in Book of Abstracts / The European Powder Diffraction Conference EPDIC 17, Šibenik, Croatia, 31 May – 03 June 2022 (2022):127,
https://hdl.handle.net/21.15107/rcub_technorep_7404 .

TY  - JOUR
AU  - Radovanović, Lidija
AU  - Malenov, Dušan P.
AU  - Rodić, Marko, V
AU  - Kremenović, Aleksandar
AU  - Rogan, Jelena
PY  - 2022
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4980
AB  - Orange single crystals of new polymeric cobalt(II) complex {[Co(bipy)(H2O)(4)](2)[Co(mu-mell)(H2O)(2)].10H(2)O}(n), 1, were synthesized by slow evaporation method at room temperature (bipy = 2,2 '-bipyridine, mell = hexaanion of mellitic acid) and its crystal structure was determined by single-crystal X-ray diffraction. The complex 1 was characterized based on elemental analysis, FTIR spectroscopy and thermal (TG/DTA) analysis followed by computational analysis of noncovalent interactions and quantum chemical calculations of interaction energies. In 1, two crystallographically different Co(II) atoms adopt a deformed octahedral geometry, while bridging mell acts as a tetrakis monodentate ligand allowing the development of wavy-like anionic chains running along [100] direction. The 3D supramolecular network of 1 is composed of alternating supramolecular and water layers connected by hydrogen bonds. The supramolecular layer is formed of ionic interactions between complex cations and polymeric complex anions, established mainly through O-H...O hydrogen bonds, as well as stacking interactions between bipy ligands, while the water layers are comprised of hydrogen bonded lattice water molecules. Upon heating up to 1200 degrees C in nitrogen and air atmosphere, complex 1 showed multiple-step degradation that resulted in the formation of Co and Co3O4, respectively. Computed Hirshfeld surfaces and 2D fingerprint plots indicated that O-H...O hydrogen bonds are the most dominant in the crystal structure, while the shape index and curvedness mapped on the Hirshfeld surfaces of 1 revealed that stacking interactions have an important role in the stabilization of the crystal packing. Quantum chemical calculations showed that, aside from ionic hydrogen-bonded interaction between cation and anionic polymer, the important role in the stability of supramolecular structure of 1 is played by hydrogen bonds of cation and anionic polymer with lattice water, as well as by stacking interactions between bipy ligands.
PB  - Elsevier B.V.
T2  - Journal of Molecular Structure
T1  - Crystallographic, spectroscopic, thermal and computational studies of polymeric cobalt(II)-mellitate complex with 2,2 '-bipyridine
SP  - 132202
VL  - 1252
DO  - 10.1016/j.molstruc.2021.132202
ER  - 

@article{
author = "Radovanović, Lidija and Malenov, Dušan P. and Rodić, Marko, V and Kremenović, Aleksandar and Rogan, Jelena",
year = "2022",
abstract = "Orange single crystals of new polymeric cobalt(II) complex {[Co(bipy)(H2O)(4)](2)[Co(mu-mell)(H2O)(2)].10H(2)O}(n), 1, were synthesized by slow evaporation method at room temperature (bipy = 2,2 '-bipyridine, mell = hexaanion of mellitic acid) and its crystal structure was determined by single-crystal X-ray diffraction. The complex 1 was characterized based on elemental analysis, FTIR spectroscopy and thermal (TG/DTA) analysis followed by computational analysis of noncovalent interactions and quantum chemical calculations of interaction energies. In 1, two crystallographically different Co(II) atoms adopt a deformed octahedral geometry, while bridging mell acts as a tetrakis monodentate ligand allowing the development of wavy-like anionic chains running along [100] direction. The 3D supramolecular network of 1 is composed of alternating supramolecular and water layers connected by hydrogen bonds. The supramolecular layer is formed of ionic interactions between complex cations and polymeric complex anions, established mainly through O-H...O hydrogen bonds, as well as stacking interactions between bipy ligands, while the water layers are comprised of hydrogen bonded lattice water molecules. Upon heating up to 1200 degrees C in nitrogen and air atmosphere, complex 1 showed multiple-step degradation that resulted in the formation of Co and Co3O4, respectively. Computed Hirshfeld surfaces and 2D fingerprint plots indicated that O-H...O hydrogen bonds are the most dominant in the crystal structure, while the shape index and curvedness mapped on the Hirshfeld surfaces of 1 revealed that stacking interactions have an important role in the stabilization of the crystal packing. Quantum chemical calculations showed that, aside from ionic hydrogen-bonded interaction between cation and anionic polymer, the important role in the stability of supramolecular structure of 1 is played by hydrogen bonds of cation and anionic polymer with lattice water, as well as by stacking interactions between bipy ligands.",
publisher = "Elsevier B.V.",
journal = "Journal of Molecular Structure",
title = "Crystallographic, spectroscopic, thermal and computational studies of polymeric cobalt(II)-mellitate complex with 2,2 '-bipyridine",
pages = "132202",
volume = "1252",
doi = "10.1016/j.molstruc.2021.132202"
}

Radovanović, L., Malenov, D. P., Rodić, M. V., Kremenović, A.,& Rogan, J.. (2022). Crystallographic, spectroscopic, thermal and computational studies of polymeric cobalt(II)-mellitate complex with 2,2 '-bipyridine. in Journal of Molecular Structure
Elsevier B.V.., 1252, 132202.
https://doi.org/10.1016/j.molstruc.2021.132202

Radovanović L, Malenov DP, Rodić MV, Kremenović A, Rogan J. Crystallographic, spectroscopic, thermal and computational studies of polymeric cobalt(II)-mellitate complex with 2,2 '-bipyridine. in Journal of Molecular Structure. 2022;1252:132202.
doi:10.1016/j.molstruc.2021.132202 .

Radovanović, Lidija, Malenov, Dušan P., Rodić, Marko, V, Kremenović, Aleksandar, Rogan, Jelena, "Crystallographic, spectroscopic, thermal and computational studies of polymeric cobalt(II)-mellitate complex with 2,2 '-bipyridine" in Journal of Molecular Structure, 1252 (2022):132202,
https://doi.org/10.1016/j.molstruc.2021.132202 . .

TY  - JOUR
AU  - Lazić, Anita
AU  - Radovanović, Lidija
AU  - Gak Simić, Kristina
AU  - Rogan, Jelena
AU  - Janjić, Goran
AU  - Trišović, Nemanja
AU  - Đorđević, Ivana
PY  - 2022
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5169
AB  - Two spirohydantoin derivatives, 3-(4-chlorobenzoyl)-1,3-diazaspiro[4.5]decane-2,4-dione (1) and 3-(4-bromobenzoyl)-1,3-diazaspiro[4.5]decane-2,4-dione (2), were synthesized and analyzed by single crystal X-ray diffraction, DFT and QTAIM calculations. Simple substitution of the benzoyl unit gave rise to different crystal structures. In 1, a parallel stack along the b-axis with alternating perpendicular separation is formed, while in 2 the R46(32) nets are joined together to form stacks which enclose linear channels. Hierarchical development of these crystal structures was analyzed through dimeric motifs associated with the presence of intermolecular interactions. By including the previously reported structurally-related spirohydantoin derivatives, we created a set of structures which enabled us to evaluate substituent effects on their conformational preferences, i.e., widening of the dihedral angle between the hydantoin and substituted benzoyl unit when going from F to Br. A conformational search revealed that the value of the torsion angle N3-C11-C12-C13 can be regarded as a compromise between the extended conjugation between the carbonyl and phenyl group and intramolecular C-H⋯O interaction between these two groups. This intramolecular effect is more pronounced on the torsion angle C2-N3-C11-C12, which defines the relative orientation between the hydantoin ring and the carbonyl bridge. The present work may provide a basis for design of new cyclohexane-5-spirohydantoins with potential for pharmaceutical applications both at the molecular and supramolecular level.
PB  - Royal Society of Chemistry
T2  - CrystEngComm
T1  - Unravelling conformational and crystal packing preferences of cyclohexane-5-spirohydantoin derivatives incorporating a halogenated benzoyl group
EP  - 4119
IS  - 22
SP  - 4106
VL  - 24
DO  - 10.1039/d2ce00376g
ER  - 

@article{
author = "Lazić, Anita and Radovanović, Lidija and Gak Simić, Kristina and Rogan, Jelena and Janjić, Goran and Trišović, Nemanja and Đorđević, Ivana",
year = "2022",
abstract = "Two spirohydantoin derivatives, 3-(4-chlorobenzoyl)-1,3-diazaspiro[4.5]decane-2,4-dione (1) and 3-(4-bromobenzoyl)-1,3-diazaspiro[4.5]decane-2,4-dione (2), were synthesized and analyzed by single crystal X-ray diffraction, DFT and QTAIM calculations. Simple substitution of the benzoyl unit gave rise to different crystal structures. In 1, a parallel stack along the b-axis with alternating perpendicular separation is formed, while in 2 the R46(32) nets are joined together to form stacks which enclose linear channels. Hierarchical development of these crystal structures was analyzed through dimeric motifs associated with the presence of intermolecular interactions. By including the previously reported structurally-related spirohydantoin derivatives, we created a set of structures which enabled us to evaluate substituent effects on their conformational preferences, i.e., widening of the dihedral angle between the hydantoin and substituted benzoyl unit when going from F to Br. A conformational search revealed that the value of the torsion angle N3-C11-C12-C13 can be regarded as a compromise between the extended conjugation between the carbonyl and phenyl group and intramolecular C-H⋯O interaction between these two groups. This intramolecular effect is more pronounced on the torsion angle C2-N3-C11-C12, which defines the relative orientation between the hydantoin ring and the carbonyl bridge. The present work may provide a basis for design of new cyclohexane-5-spirohydantoins with potential for pharmaceutical applications both at the molecular and supramolecular level.",
publisher = "Royal Society of Chemistry",
journal = "CrystEngComm",
title = "Unravelling conformational and crystal packing preferences of cyclohexane-5-spirohydantoin derivatives incorporating a halogenated benzoyl group",
pages = "4119-4106",
number = "22",
volume = "24",
doi = "10.1039/d2ce00376g"
}

Lazić, A., Radovanović, L., Gak Simić, K., Rogan, J., Janjić, G., Trišović, N.,& Đorđević, I.. (2022). Unravelling conformational and crystal packing preferences of cyclohexane-5-spirohydantoin derivatives incorporating a halogenated benzoyl group. in CrystEngComm
Royal Society of Chemistry., 24(22), 4106-4119.
https://doi.org/10.1039/d2ce00376g

Lazić A, Radovanović L, Gak Simić K, Rogan J, Janjić G, Trišović N, Đorđević I. Unravelling conformational and crystal packing preferences of cyclohexane-5-spirohydantoin derivatives incorporating a halogenated benzoyl group. in CrystEngComm. 2022;24(22):4106-4119.
doi:10.1039/d2ce00376g .

Lazić, Anita, Radovanović, Lidija, Gak Simić, Kristina, Rogan, Jelena, Janjić, Goran, Trišović, Nemanja, Đorđević, Ivana, "Unravelling conformational and crystal packing preferences of cyclohexane-5-spirohydantoin derivatives incorporating a halogenated benzoyl group" in CrystEngComm, 24, no. 22 (2022):4106-4119,
https://doi.org/10.1039/d2ce00376g . .

TY  - CONF
AU  - Mašulović, Aleksandra
AU  - Lađarević, Jelena
AU  - Radovanović, Lidija
AU  - Gak Simić, Kristina
AU  - Trišović, Nemanja
AU  - Rogan, Jelena
AU  - Mijin, Dušan
PY  - 2021
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6709
AB  - Pažnja farmaceutske industrije u velikoj meri usmerena je na razumevanje sposobnosti
molekula vode da se inkorporiraju u kristalno pakovanje organskih molekula uspostavljanjem
različitih nekovalentnih intermolekulskih interakcija [1]. 2-Piridon je gradivna jedinica mnogih
supstanci koje poseduju antibakterijsku, antifungalnu, antiinflamatornu, antiviralnu i
antikancerogenu aktivnost [2]. U ovom radu, dva piridona, koja sadrže metil supstituisano
piridinsko jezgro u položajima 2,4 (2) i 3,5 (3) i
jedan piridon sa nesupstituisanim (1) piridinskim
jezgrom (slika), sintetisani su GuarešiTorpeovom reakcijom kondenzacije. Jedinjenja
su okarakterisana rendgenskom strukturnom
analizom kao i određivanjem tačke topljenja,
UV-Vis, FT-IR,
1H i
13C NMR spektroskopijom.
Asimetrične jedinice jedinjenja 1·2H2O i 3·2H2O
sastoje se od jednog molekula piridona i dva molekula vode, dok se u asimetričnoj jedinici
jedinjenja 2·4H2O nalaze četiri molekula vode. Inverzno orijentisani molekuli uspostavljaju N–
H···O vodonične veze i na taj način obrazuju (8) sintone. Tipovi vodenih kanala u supramolekulskoj arhitekturi zavise od prirode interakcija između dipol-jona. Dipol-dipol interakcije, jake i
slabe vodonične veze, π···π i C–H···π interakcije, određuju pakovanje ovih molekula, pri čemu
molekuli vode imaju značajnu ulogu.
Kristalografski podaci: 1·2H2O: C11H14N2O4, Mr = 238,24, trikliničan sistem, prostorna grupa P ,
a = 7,2258(14), b = 8,0470(16), c = 11,287(2) Å, α = 70,71(3), β = 74,88(3), γ = 79,85(3)°,
V = 595,1(2) Å3
, R1 = 0,0492; 2·4H2O: C13H22N2O6, Mr = 302,32, trikliničan sistem, prostorna
grupa P , a = 7,4411(15), b = 10,581(2), c = 11,235(2) Å, α = 108,96(3), β = 96,14(3),
γ = 107,41(3)°, V = 777,6(3) Å3
, R1 = 0,0443; 3·2H2O: C13H18N2O4, Mr = 266,29, trikliničan
sistem, prostorna grupa P , a = 7,5951(8), b = 9,0353(8), c = 11,5716(10) Å, α = 82,878(7), β =
72,010(8), γ = 71,919(9)°, V = 717,62(13) Å3
, R1 = 0,0522.
AB  - The attention of pharmaceutical industry is set on understanding the ability of water molecules
to accompany organic crystals through interplay of various non-covalent intermolecular interactions [1]. 2-Pyridone is found as a structural
unit in many compounds with antibacterial,
antifungal, anti-inflammatory, antiviral or
anticancer activity [2]. In this paper, two
pyridone derivatives bearing methyl substituents in the pyridine unit in positions 2,4 (2)
and 3,5 (3) were synthesized via the Guareschi-Thorpe condensation as well as one
pyridone without substituents (1) in the
pyridine scaffold (Figure). These compounds were characterized by single-crystal X-ray analysis
as well as determination of the melting points, UV-Vis, FTIR,
1H and 13C NMR spectroscopy. The
asymmetric units of compounds 1·2H2O and 3·2H2O are comprised of one pyridone molecule and
two water molecules, whereas the asymmetric unit of compound 2·4H2O incorporates four water
molecules. Pairs of N–H···O hydrogen bonds connect inversion related molecules into the (8)
synthons in the supramolecular architectures. The type of water channel depends on the nature of
interactions established between zwitterions. Molecular packing is governed by dipole-dipole
interactions, strong and weak hydrogen bonds, π–π and C–H···π interactions, wherein water molecules play a significant role.
Crystal data: 1·2H2O: C11H14N2O4, Mr = 238.24, triclinic, space group P ,
a = 7.2258(14), b = 8.0470(16), c = 11.287(2) Å, α = 70.71(3), β = 74.88(3), γ = 79.85(3)°,
V = 595.1(2) Å3
, R1 = 0.0492; 2·4H2O: C13H22N2O6, Mr = 302.32, triclinic, space group P , a =
7.4411(15), b = 10.581(2), c = 11.235(2) Å, α = 108.96(3),
β = 96.14(3), γ = 107.41(3)°, V = 777.6(3) Å3
, R1 = 0.0443; 3·2H2O: C13H18N2O4,
Mr = 266.29, triclinic, space group P , a = 7.5951(8), b = 9.0353(8), c = 11.5716(10) Å, α =
82.878(7), β = 72.010(8), γ = 71.919(9)°, V = 717.62(13) Å3
, R1 = 0.0522.
PB  - Beograd : Srpsko kristalografsko društvo
C3  - Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 16–17. septembar 2021
T1  - SAMOORGANIZACIJA PAKOVANJA DIPOL-JON PIRIDONA PREKO MOLEKULA VODE
T1  - WATER ASSISTED ASSEMBLY OF PYRIDONE ZWITTERIONS
EP  - 11
SP  - 10
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6709
ER  - 

@conference{
author = "Mašulović, Aleksandra and Lađarević, Jelena and Radovanović, Lidija and Gak Simić, Kristina and Trišović, Nemanja and Rogan, Jelena and Mijin, Dušan",
year = "2021",
abstract = "Pažnja farmaceutske industrije u velikoj meri usmerena je na razumevanje sposobnosti
molekula vode da se inkorporiraju u kristalno pakovanje organskih molekula uspostavljanjem
različitih nekovalentnih intermolekulskih interakcija [1]. 2-Piridon je gradivna jedinica mnogih
supstanci koje poseduju antibakterijsku, antifungalnu, antiinflamatornu, antiviralnu i
antikancerogenu aktivnost [2]. U ovom radu, dva piridona, koja sadrže metil supstituisano
piridinsko jezgro u položajima 2,4 (2) i 3,5 (3) i
jedan piridon sa nesupstituisanim (1) piridinskim
jezgrom (slika), sintetisani su GuarešiTorpeovom reakcijom kondenzacije. Jedinjenja
su okarakterisana rendgenskom strukturnom
analizom kao i određivanjem tačke topljenja,
UV-Vis, FT-IR,
1H i
13C NMR spektroskopijom.
Asimetrične jedinice jedinjenja 1·2H2O i 3·2H2O
sastoje se od jednog molekula piridona i dva molekula vode, dok se u asimetričnoj jedinici
jedinjenja 2·4H2O nalaze četiri molekula vode. Inverzno orijentisani molekuli uspostavljaju N–
H···O vodonične veze i na taj način obrazuju (8) sintone. Tipovi vodenih kanala u supramolekulskoj arhitekturi zavise od prirode interakcija između dipol-jona. Dipol-dipol interakcije, jake i
slabe vodonične veze, π···π i C–H···π interakcije, određuju pakovanje ovih molekula, pri čemu
molekuli vode imaju značajnu ulogu.
Kristalografski podaci: 1·2H2O: C11H14N2O4, Mr = 238,24, trikliničan sistem, prostorna grupa P ,
a = 7,2258(14), b = 8,0470(16), c = 11,287(2) Å, α = 70,71(3), β = 74,88(3), γ = 79,85(3)°,
V = 595,1(2) Å3
, R1 = 0,0492; 2·4H2O: C13H22N2O6, Mr = 302,32, trikliničan sistem, prostorna
grupa P , a = 7,4411(15), b = 10,581(2), c = 11,235(2) Å, α = 108,96(3), β = 96,14(3),
γ = 107,41(3)°, V = 777,6(3) Å3
, R1 = 0,0443; 3·2H2O: C13H18N2O4, Mr = 266,29, trikliničan
sistem, prostorna grupa P , a = 7,5951(8), b = 9,0353(8), c = 11,5716(10) Å, α = 82,878(7), β =
72,010(8), γ = 71,919(9)°, V = 717,62(13) Å3
, R1 = 0,0522., The attention of pharmaceutical industry is set on understanding the ability of water molecules
to accompany organic crystals through interplay of various non-covalent intermolecular interactions [1]. 2-Pyridone is found as a structural
unit in many compounds with antibacterial,
antifungal, anti-inflammatory, antiviral or
anticancer activity [2]. In this paper, two
pyridone derivatives bearing methyl substituents in the pyridine unit in positions 2,4 (2)
and 3,5 (3) were synthesized via the Guareschi-Thorpe condensation as well as one
pyridone without substituents (1) in the
pyridine scaffold (Figure). These compounds were characterized by single-crystal X-ray analysis
as well as determination of the melting points, UV-Vis, FTIR,
1H and 13C NMR spectroscopy. The
asymmetric units of compounds 1·2H2O and 3·2H2O are comprised of one pyridone molecule and
two water molecules, whereas the asymmetric unit of compound 2·4H2O incorporates four water
molecules. Pairs of N–H···O hydrogen bonds connect inversion related molecules into the (8)
synthons in the supramolecular architectures. The type of water channel depends on the nature of
interactions established between zwitterions. Molecular packing is governed by dipole-dipole
interactions, strong and weak hydrogen bonds, π–π and C–H···π interactions, wherein water molecules play a significant role.
Crystal data: 1·2H2O: C11H14N2O4, Mr = 238.24, triclinic, space group P ,
a = 7.2258(14), b = 8.0470(16), c = 11.287(2) Å, α = 70.71(3), β = 74.88(3), γ = 79.85(3)°,
V = 595.1(2) Å3
, R1 = 0.0492; 2·4H2O: C13H22N2O6, Mr = 302.32, triclinic, space group P , a =
7.4411(15), b = 10.581(2), c = 11.235(2) Å, α = 108.96(3),
β = 96.14(3), γ = 107.41(3)°, V = 777.6(3) Å3
, R1 = 0.0443; 3·2H2O: C13H18N2O4,
Mr = 266.29, triclinic, space group P , a = 7.5951(8), b = 9.0353(8), c = 11.5716(10) Å, α =
82.878(7), β = 72.010(8), γ = 71.919(9)°, V = 717.62(13) Å3
, R1 = 0.0522.",
publisher = "Beograd : Srpsko kristalografsko društvo",
journal = "Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 16–17. septembar 2021",
title = "SAMOORGANIZACIJA PAKOVANJA DIPOL-JON PIRIDONA PREKO MOLEKULA VODE, WATER ASSISTED ASSEMBLY OF PYRIDONE ZWITTERIONS",
pages = "11-10",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6709"
}

Mašulović, A., Lađarević, J., Radovanović, L., Gak Simić, K., Trišović, N., Rogan, J.,& Mijin, D.. (2021). SAMOORGANIZACIJA PAKOVANJA DIPOL-JON PIRIDONA PREKO MOLEKULA VODE. in Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 16–17. septembar 2021
Beograd : Srpsko kristalografsko društvo., 10-11.
https://hdl.handle.net/21.15107/rcub_technorep_6709

Mašulović A, Lađarević J, Radovanović L, Gak Simić K, Trišović N, Rogan J, Mijin D. SAMOORGANIZACIJA PAKOVANJA DIPOL-JON PIRIDONA PREKO MOLEKULA VODE. in Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 16–17. septembar 2021. 2021;:10-11.
https://hdl.handle.net/21.15107/rcub_technorep_6709 .

Mašulović, Aleksandra, Lađarević, Jelena, Radovanović, Lidija, Gak Simić, Kristina, Trišović, Nemanja, Rogan, Jelena, Mijin, Dušan, "SAMOORGANIZACIJA PAKOVANJA DIPOL-JON PIRIDONA PREKO MOLEKULA VODE" in Izvodi radova / XXVII konferencija Srpskog kristalografskog društva, Kragujevac, 16–17. septembar 2021 (2021):10-11,
https://hdl.handle.net/21.15107/rcub_technorep_6709 .