TY  - JOUR
AU  - Lađarević, Jelena M.
AU  - Božić, Bojan Đ.
AU  - Vitnik, Vesna D.
AU  - Matović, Luka R.
AU  - Mijin, Dušan Ž.
AU  - Vitnik, Željko J.
PY  - 2022
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5227
AB  - In order to improve the performance of theoretical UV–Vis spectra predictions, a theoretical and experimental study of solvatochromic properties of ten azo pyridone dyes has been performed. For quantitative estimation of intermolecular solvent–solute interactions, a concept of the linear solvation energy relationships has been applied using Kamlet-Taft and Catalán models. Theoretical UV–Vis spectra for all dyes have been calculated using four TD-DFT methods in nine different solvents with the aim to define the most reliable model. Finally, new polylinear equations for more accurate theoretical prediction of UV–Vis maxima are developed using empirical Kamlet-Taft and Catalán solvent parameters as additive corrections for specific and nonspecific solvent–solute interactions.
PB  - Elsevier B.V.
T2  - Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
T1  - Improvement of theoretical UV–Vis spectra calculations by empirical solvatochromic parameters: Case study of 5-arylazo-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridones
SP  - 120978
VL  - 272
DO  - 10.1016/j.saa.2022.120978
ER  - 

@article{
author = "Lađarević, Jelena M. and Božić, Bojan Đ. and Vitnik, Vesna D. and Matović, Luka R. and Mijin, Dušan Ž. and Vitnik, Željko J.",
year = "2022",
abstract = "In order to improve the performance of theoretical UV–Vis spectra predictions, a theoretical and experimental study of solvatochromic properties of ten azo pyridone dyes has been performed. For quantitative estimation of intermolecular solvent–solute interactions, a concept of the linear solvation energy relationships has been applied using Kamlet-Taft and Catalán models. Theoretical UV–Vis spectra for all dyes have been calculated using four TD-DFT methods in nine different solvents with the aim to define the most reliable model. Finally, new polylinear equations for more accurate theoretical prediction of UV–Vis maxima are developed using empirical Kamlet-Taft and Catalán solvent parameters as additive corrections for specific and nonspecific solvent–solute interactions.",
publisher = "Elsevier B.V.",
journal = "Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy",
title = "Improvement of theoretical UV–Vis spectra calculations by empirical solvatochromic parameters: Case study of 5-arylazo-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridones",
pages = "120978",
volume = "272",
doi = "10.1016/j.saa.2022.120978"
}

Lađarević, J. M., Božić, B. Đ., Vitnik, V. D., Matović, L. R., Mijin, D. Ž.,& Vitnik, Ž. J.. (2022). Improvement of theoretical UV–Vis spectra calculations by empirical solvatochromic parameters: Case study of 5-arylazo-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridones. in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Elsevier B.V.., 272, 120978.
https://doi.org/10.1016/j.saa.2022.120978

Lađarević JM, Božić BĐ, Vitnik VD, Matović LR, Mijin DŽ, Vitnik ŽJ. Improvement of theoretical UV–Vis spectra calculations by empirical solvatochromic parameters: Case study of 5-arylazo-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridones. in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 2022;272:120978.
doi:10.1016/j.saa.2022.120978 .

Lađarević, Jelena M., Božić, Bojan Đ., Vitnik, Vesna D., Matović, Luka R., Mijin, Dušan Ž., Vitnik, Željko J., "Improvement of theoretical UV–Vis spectra calculations by empirical solvatochromic parameters: Case study of 5-arylazo-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridones" in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 272 (2022):120978,
https://doi.org/10.1016/j.saa.2022.120978 . .

TY  - CONF
AU  - Mašulović, Aleksandra D.
AU  - Lađarević, Jelena M.
AU  - Matović, Luka R.
AU  - Vitnik, Vesna D.
AU  - Vitnik, Željko J.
AU  - Tadić, Julijana D.
AU  - Mijin, Dušan Ž.
PY  - 2022
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6777
AB  - U ovom radu prikazana je sinteza i karakterizacija 6-hidroksi-4-metil-3-(piridinijum-1-il)-2-piridona. Sintetisano jedinjenje dobijeno je u obliku dipol-jona. Spektrofotometrijskom titracijom u rastvoru etanola ispitan je uticaj pH vrijednosti na strukturu jedinjenja. Kako bi se detaljno opisala struktura derivata 2-piridona, eksperimentalno dobijene vrijednosti dobijenih apsorpcionih maksimuma upoređeni su sa kvantno-hemijskim proračunima optimizovanih geometrija i teorijskih UV-Vis spektara pri različitim pH vrijednostima.
AB  - In this research, synthesis and characterization of 6-hydroxy-4-methyl-3-(pyridinium-1-yl)-2-pyridone was shown. Synthesized compound was achieved in the zwitterionic form. UV-Vis spectrophotometric titration was performed in order to examine the influence of pH values on the structure of the compound. For the purpose of detail characterization of 2-pyridone derivative, experimentally obtained results were compared to quantum-chemical calculations of optimized geometries and theoretical UV-Vis spectra of solution for different pH values.
PB  - Beograd : Srpsko hemijsko društvo
C3  - Kratki izvodi radova ; Knjiga radova / 58. savetovanje Srpskog hemijskog društva, Beograd, 9. i 10. jun 2022. godine
T1  - Sinteza, UV-Vis spektrofotometrijska titracija i teorijski proračuni 6-hidroksi-4-metl-3-(piridinijum-1-il)-2-piridona
T1  - Synthesis, UV-Vis spectrophotometric titration and theoretical calculations of 6-hydroxy-4-methyl-3-(pyridinium-1-yl)-2-pyridone
SP  - 139
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6777
ER  - 

@conference{
author = "Mašulović, Aleksandra D. and Lađarević, Jelena M. and Matović, Luka R. and Vitnik, Vesna D. and Vitnik, Željko J. and Tadić, Julijana D. and Mijin, Dušan Ž.",
year = "2022",
abstract = "U ovom radu prikazana je sinteza i karakterizacija 6-hidroksi-4-metil-3-(piridinijum-1-il)-2-piridona. Sintetisano jedinjenje dobijeno je u obliku dipol-jona. Spektrofotometrijskom titracijom u rastvoru etanola ispitan je uticaj pH vrijednosti na strukturu jedinjenja. Kako bi se detaljno opisala struktura derivata 2-piridona, eksperimentalno dobijene vrijednosti dobijenih apsorpcionih maksimuma upoređeni su sa kvantno-hemijskim proračunima optimizovanih geometrija i teorijskih UV-Vis spektara pri različitim pH vrijednostima., In this research, synthesis and characterization of 6-hydroxy-4-methyl-3-(pyridinium-1-yl)-2-pyridone was shown. Synthesized compound was achieved in the zwitterionic form. UV-Vis spectrophotometric titration was performed in order to examine the influence of pH values on the structure of the compound. For the purpose of detail characterization of 2-pyridone derivative, experimentally obtained results were compared to quantum-chemical calculations of optimized geometries and theoretical UV-Vis spectra of solution for different pH values.",
publisher = "Beograd : Srpsko hemijsko društvo",
journal = "Kratki izvodi radova ; Knjiga radova / 58. savetovanje Srpskog hemijskog društva, Beograd, 9. i 10. jun 2022. godine",
title = "Sinteza, UV-Vis spektrofotometrijska titracija i teorijski proračuni 6-hidroksi-4-metl-3-(piridinijum-1-il)-2-piridona, Synthesis, UV-Vis spectrophotometric titration and theoretical calculations of 6-hydroxy-4-methyl-3-(pyridinium-1-yl)-2-pyridone",
pages = "139",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6777"
}

Mašulović, A. D., Lađarević, J. M., Matović, L. R., Vitnik, V. D., Vitnik, Ž. J., Tadić, J. D.,& Mijin, D. Ž.. (2022). Sinteza, UV-Vis spektrofotometrijska titracija i teorijski proračuni 6-hidroksi-4-metl-3-(piridinijum-1-il)-2-piridona. in Kratki izvodi radova ; Knjiga radova / 58. savetovanje Srpskog hemijskog društva, Beograd, 9. i 10. jun 2022. godine
Beograd : Srpsko hemijsko društvo., 139.
https://hdl.handle.net/21.15107/rcub_technorep_6777

Mašulović AD, Lađarević JM, Matović LR, Vitnik VD, Vitnik ŽJ, Tadić JD, Mijin DŽ. Sinteza, UV-Vis spektrofotometrijska titracija i teorijski proračuni 6-hidroksi-4-metl-3-(piridinijum-1-il)-2-piridona. in Kratki izvodi radova ; Knjiga radova / 58. savetovanje Srpskog hemijskog društva, Beograd, 9. i 10. jun 2022. godine. 2022;:139.
https://hdl.handle.net/21.15107/rcub_technorep_6777 .

Mašulović, Aleksandra D., Lađarević, Jelena M., Matović, Luka R., Vitnik, Vesna D., Vitnik, Željko J., Tadić, Julijana D., Mijin, Dušan Ž., "Sinteza, UV-Vis spektrofotometrijska titracija i teorijski proračuni 6-hidroksi-4-metl-3-(piridinijum-1-il)-2-piridona" in Kratki izvodi radova ; Knjiga radova / 58. savetovanje Srpskog hemijskog društva, Beograd, 9. i 10. jun 2022. godine (2022):139,
https://hdl.handle.net/21.15107/rcub_technorep_6777 .

TY  - CONF
AU  - Lađarević, Jelena
AU  - Vitnik, Željko
AU  - Vitnik, Vesna
AU  - Božić, Bojan
AU  - Mijin, Dušan
PY  - 2021
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6742
AB  - Spectral properties of ten 5-(substituted phenylazo)-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridones were investigated in formamide and N,N-dimethylformamide (DMF) by combining experimental study and density functional theory (DFT). In these two solvents, equilibrium between
hydrazone and anionic forms is confirmed both experimentally and theoretically. Relative position of the absorption maxima of hydrazone and anion forms is highly affected by the substitution pattern in the phenyl ring. Theoretical absorption energies showed good agreement with experimental data.
PB  - Belgrade : Society of Physical Chemists of Serbia
C3  - Proceedings / 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Physical Chemistry 2021, September 20-24, 2021, Belgrade, Serbia
T1  - Experimental and theoretical UV-Vis spectral study of some arylazo pyridone dyes in amide solvents
EP  - 94
SP  - 92
VL  - 1
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6742
ER  - 

@conference{
author = "Lađarević, Jelena and Vitnik, Željko and Vitnik, Vesna and Božić, Bojan and Mijin, Dušan",
year = "2021",
abstract = "Spectral properties of ten 5-(substituted phenylazo)-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridones were investigated in formamide and N,N-dimethylformamide (DMF) by combining experimental study and density functional theory (DFT). In these two solvents, equilibrium between
hydrazone and anionic forms is confirmed both experimentally and theoretically. Relative position of the absorption maxima of hydrazone and anion forms is highly affected by the substitution pattern in the phenyl ring. Theoretical absorption energies showed good agreement with experimental data.",
publisher = "Belgrade : Society of Physical Chemists of Serbia",
journal = "Proceedings / 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Physical Chemistry 2021, September 20-24, 2021, Belgrade, Serbia",
title = "Experimental and theoretical UV-Vis spectral study of some arylazo pyridone dyes in amide solvents",
pages = "94-92",
volume = "1",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6742"
}

Lađarević, J., Vitnik, Ž., Vitnik, V., Božić, B.,& Mijin, D.. (2021). Experimental and theoretical UV-Vis spectral study of some arylazo pyridone dyes in amide solvents. in Proceedings / 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Physical Chemistry 2021, September 20-24, 2021, Belgrade, Serbia
Belgrade : Society of Physical Chemists of Serbia., 1, 92-94.
https://hdl.handle.net/21.15107/rcub_technorep_6742

Lađarević J, Vitnik Ž, Vitnik V, Božić B, Mijin D. Experimental and theoretical UV-Vis spectral study of some arylazo pyridone dyes in amide solvents. in Proceedings / 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Physical Chemistry 2021, September 20-24, 2021, Belgrade, Serbia. 2021;1:92-94.
https://hdl.handle.net/21.15107/rcub_technorep_6742 .

Lađarević, Jelena, Vitnik, Željko, Vitnik, Vesna, Božić, Bojan, Mijin, Dušan, "Experimental and theoretical UV-Vis spectral study of some arylazo pyridone dyes in amide solvents" in Proceedings / 15th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Physical Chemistry 2021, September 20-24, 2021, Belgrade, Serbia, 1 (2021):92-94,
https://hdl.handle.net/21.15107/rcub_technorep_6742 .

TY  - CONF
AU  - Lazić, Anita
AU  - Trišović, Nemanja
AU  - Radovanović, Lidija
AU  - Vitnik, Željko
AU  - Vitnik, Vesna
AU  - Rogan, Jelena
AU  - Poleti, Dejan
AU  - Ušćumlić, Gordana
PY  - 2016
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/6697
AB  - Analiza strukturnih svojstava novih jedinjenja koja sadrže čvrsto jezgro i višestruke donorske i akceptorske atome može da doprinese boljem razumevanju uzajamnog dejstva nekovalentnih interakcija u izgradnji mogućih supramolekulskih
arhitektura. U tom cilju sintetisana je serija novih derivata ciklopentan-5-spirohidantoina i određena je njihova kristalna struktura. U ovom radu opisana je i
diskutovana kristalna struktura (3-[(4-bromofenil)metil]-1,3-diazaspiro[4.4]nonan-2,4-diona (slike 1 i 2). Jedinjenje kristališe u centrosimetričnoj, monokliničnoj prostornoj grupi P21/n sa jednim molekulom u asimetričnoj jedinici. Detaljna analiza kristalnog pakovanja ukazala je na postojanje uobičajenih
N–H···O vodoničnih veza, kao i na pojavu C–H···O, C–H···π i C–H···Br interakcija.
Takođe, nađeni su i kratki kontakti tipa C–Br···O=C. Doprinosi ovih interakcija
u izgradnji kristalnog pakovanja kvantifikovani su na osnovu izračunavanja metodom Coulomb–London–Pauli (CLP) [1]. U sprezi sa pregledom kristalnih struktura
derivata hidantoina u Kembričkoj bazi kristalnih struktura, razmatranje energije
interakcija različitih parova molekula omogućiće utvrđivanje zavisnosti između
njihove molekulske i kristalne strukture.
AB  - The analysis of structural features of new compounds comprising a rigid core with multiple donor and acceptor atoms can enhance our understanding of the interplay between
noncovalent interactions in building possible supramolecular assemblies. In this respect,
a series of new cyclopentane-5-spirohydantoin derivatives has been synthesized and their
crystal structures have been investigated (Figs. 1 and 2). Herein, the crystal structure of 3-
[(4-bromophenyl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is described and discussed. The compound crystallizes in the monoclinic, centrosymmetric space group P21/n
with one molecule in the asymmetric unit. A detailed analysis of the crystal packing revealed the presence of usual N–H···O hydrogen bonds along with C–H···O, C–H···π and
C–H···Br interactions. Furthermore, a short C–Br···O=C contact also contributed to the
crystal packing. The stabilizing–destabilizing role of these interactions in terms of favorable energetic was quantified using the Coulomb–London–Pauli (CLP) method [1].
Supported with a survey of crystal structures containing the hydantoin moiety in the
Cambridge Structural Database, the decomposition of the interaction energies obtained for
different molecular pairs will provide a base for the evaluation of the relationships between
molecular and crystal structure of hydantoin derivatives.
PB  - Beograd : Srpsko kristalografsko društvo
C3  - Izvodi radova / XXIII konferencija Srpskog kristalografskog društva, Andrevlje, 9-11. jun 2016
T1  - STRUKTURNA I CLP ANALIZA 3-[(4-BROMOFENIL)METIL]-1,3-DIAZASPIRO[4.4]NONAN-2,4-DIONA
T1  - STRUCTURAL AND CLP ANALYSIS OF 3-[(4-BROMOPHENYL)METHYL]- 1,3-DIAZASPIRO[4.4]NONANE-2,4-DIONE
EP  - 87
SP  - 86
UR  - https://hdl.handle.net/21.15107/rcub_technorep_6697
ER  - 

@conference{
author = "Lazić, Anita and Trišović, Nemanja and Radovanović, Lidija and Vitnik, Željko and Vitnik, Vesna and Rogan, Jelena and Poleti, Dejan and Ušćumlić, Gordana",
year = "2016",
abstract = "Analiza strukturnih svojstava novih jedinjenja koja sadrže čvrsto jezgro i višestruke donorske i akceptorske atome može da doprinese boljem razumevanju uzajamnog dejstva nekovalentnih interakcija u izgradnji mogućih supramolekulskih
arhitektura. U tom cilju sintetisana je serija novih derivata ciklopentan-5-spirohidantoina i određena je njihova kristalna struktura. U ovom radu opisana je i
diskutovana kristalna struktura (3-[(4-bromofenil)metil]-1,3-diazaspiro[4.4]nonan-2,4-diona (slike 1 i 2). Jedinjenje kristališe u centrosimetričnoj, monokliničnoj prostornoj grupi P21/n sa jednim molekulom u asimetričnoj jedinici. Detaljna analiza kristalnog pakovanja ukazala je na postojanje uobičajenih
N–H···O vodoničnih veza, kao i na pojavu C–H···O, C–H···π i C–H···Br interakcija.
Takođe, nađeni su i kratki kontakti tipa C–Br···O=C. Doprinosi ovih interakcija
u izgradnji kristalnog pakovanja kvantifikovani su na osnovu izračunavanja metodom Coulomb–London–Pauli (CLP) [1]. U sprezi sa pregledom kristalnih struktura
derivata hidantoina u Kembričkoj bazi kristalnih struktura, razmatranje energije
interakcija različitih parova molekula omogućiće utvrđivanje zavisnosti između
njihove molekulske i kristalne strukture., The analysis of structural features of new compounds comprising a rigid core with multiple donor and acceptor atoms can enhance our understanding of the interplay between
noncovalent interactions in building possible supramolecular assemblies. In this respect,
a series of new cyclopentane-5-spirohydantoin derivatives has been synthesized and their
crystal structures have been investigated (Figs. 1 and 2). Herein, the crystal structure of 3-
[(4-bromophenyl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione is described and discussed. The compound crystallizes in the monoclinic, centrosymmetric space group P21/n
with one molecule in the asymmetric unit. A detailed analysis of the crystal packing revealed the presence of usual N–H···O hydrogen bonds along with C–H···O, C–H···π and
C–H···Br interactions. Furthermore, a short C–Br···O=C contact also contributed to the
crystal packing. The stabilizing–destabilizing role of these interactions in terms of favorable energetic was quantified using the Coulomb–London–Pauli (CLP) method [1].
Supported with a survey of crystal structures containing the hydantoin moiety in the
Cambridge Structural Database, the decomposition of the interaction energies obtained for
different molecular pairs will provide a base for the evaluation of the relationships between
molecular and crystal structure of hydantoin derivatives.",
publisher = "Beograd : Srpsko kristalografsko društvo",
journal = "Izvodi radova / XXIII konferencija Srpskog kristalografskog društva, Andrevlje, 9-11. jun 2016",
title = "STRUKTURNA I CLP ANALIZA 3-[(4-BROMOFENIL)METIL]-1,3-DIAZASPIRO[4.4]NONAN-2,4-DIONA, STRUCTURAL AND CLP ANALYSIS OF 3-[(4-BROMOPHENYL)METHYL]- 1,3-DIAZASPIRO[4.4]NONANE-2,4-DIONE",
pages = "87-86",
url = "https://hdl.handle.net/21.15107/rcub_technorep_6697"
}

Lazić, A., Trišović, N., Radovanović, L., Vitnik, Ž., Vitnik, V., Rogan, J., Poleti, D.,& Ušćumlić, G.. (2016). STRUKTURNA I CLP ANALIZA 3-[(4-BROMOFENIL)METIL]-1,3-DIAZASPIRO[4.4]NONAN-2,4-DIONA. in Izvodi radova / XXIII konferencija Srpskog kristalografskog društva, Andrevlje, 9-11. jun 2016
Beograd : Srpsko kristalografsko društvo., 86-87.
https://hdl.handle.net/21.15107/rcub_technorep_6697

Lazić A, Trišović N, Radovanović L, Vitnik Ž, Vitnik V, Rogan J, Poleti D, Ušćumlić G. STRUKTURNA I CLP ANALIZA 3-[(4-BROMOFENIL)METIL]-1,3-DIAZASPIRO[4.4]NONAN-2,4-DIONA. in Izvodi radova / XXIII konferencija Srpskog kristalografskog društva, Andrevlje, 9-11. jun 2016. 2016;:86-87.
https://hdl.handle.net/21.15107/rcub_technorep_6697 .

Lazić, Anita, Trišović, Nemanja, Radovanović, Lidija, Vitnik, Željko, Vitnik, Vesna, Rogan, Jelena, Poleti, Dejan, Ušćumlić, Gordana, "STRUKTURNA I CLP ANALIZA 3-[(4-BROMOFENIL)METIL]-1,3-DIAZASPIRO[4.4]NONAN-2,4-DIONA" in Izvodi radova / XXIII konferencija Srpskog kristalografskog društva, Andrevlje, 9-11. jun 2016 (2016):86-87,
https://hdl.handle.net/21.15107/rcub_technorep_6697 .

TY  - CONF
AU  - Lazić, Anita M.
AU  - Božić, Bojan Đ.
AU  - Vitnik, Vesna D.
AU  - Vitnik, Željko J.
AU  - Valentić, Nataša V.
AU  - Ušćumlić, Gordana S.
PY  - 2015
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/7467
AB  - U radu je sintetizovana serija 3-(4-supstituisanih benzil)-1,3-diazaspiro4.4nonan-2,4-diona čija je struktura određena temperaturama topljenja, FT-IR, 1H i 13C NMR i UV/Vis spektroskopijom. Uticaj supstituenata na apsorpcione spektre spirohidantoina, u različitim rastvaračima, proučavan je Hametovom jednačinom. Eksperimentalni rezultati su pokazali zadovoljavajuću saglasnost sa rezultatima kvantnohemijskih proračuna dobijenih primenom DFT metode. Pokazano je da supstituenti značajno utiču na intramolekulski transfer naelektrisanja (ICT) kao i na reaktivnost proučavanih hidantoina razmatranu na osnovu molekulskog elektrostatičkog potencijala (MEP).
AB  - In this work, a series of 3(4-substituted benzyl)-1,3-diazaspiro4.4nonane-2,4-dione was
synthesized and fully characterized by melting points, FT-IR, 1H, and 13C NMR and UV/Vis
spectroscopy. The Hammett equation was used to quantitatively evaluate the effects of
substituents on the absorption frequencies in different solvents. The experimental results
showed very good agreement with quantum chemical calculations obtained using DFT
method. It was shown that substituents change the extent of conjugation, and affect
intramolecular charge transfer (ICT) character. To estimate chemical reactivity of the
molecules, the molecular electrostatic potential (MEP) surface maps were calculated for the
optimized geometries of the investigated molecules.
PB  - Beograd : Srpsko hemijsko društvo = Serbian Chemical Society
C3  - Program i kratki izvodi radova = Program & Book of abstracts / 52. savetovanje Srpskog hemijskog društva, Novi Sad, 29 i 30. maj 2015 = 52nd Meeting of the Serbian Chemical Society, Novi Sad, Serbia, May 29 and 30, 2015
T1  - Eksperimentalna i kvantnohemijska proučavanja strukture 3-(4-supstituisanih benzil)-1,3-diazaspiro(4.4)nonan-2,4-diona)
T1  - Experimental and quantum chemical studies on the structure of 3-(4-substituted benzyl)-1,3-diazaspiro(4.4)nonane-2,4-dione
SP  - 131
UR  - https://hdl.handle.net/21.15107/rcub_technorep_7467
ER  - 

@conference{
author = "Lazić, Anita M. and Božić, Bojan Đ. and Vitnik, Vesna D. and Vitnik, Željko J. and Valentić, Nataša V. and Ušćumlić, Gordana S.",
year = "2015",
abstract = "U radu je sintetizovana serija 3-(4-supstituisanih benzil)-1,3-diazaspiro4.4nonan-2,4-diona čija je struktura određena temperaturama topljenja, FT-IR, 1H i 13C NMR i UV/Vis spektroskopijom. Uticaj supstituenata na apsorpcione spektre spirohidantoina, u različitim rastvaračima, proučavan je Hametovom jednačinom. Eksperimentalni rezultati su pokazali zadovoljavajuću saglasnost sa rezultatima kvantnohemijskih proračuna dobijenih primenom DFT metode. Pokazano je da supstituenti značajno utiču na intramolekulski transfer naelektrisanja (ICT) kao i na reaktivnost proučavanih hidantoina razmatranu na osnovu molekulskog elektrostatičkog potencijala (MEP)., In this work, a series of 3(4-substituted benzyl)-1,3-diazaspiro4.4nonane-2,4-dione was
synthesized and fully characterized by melting points, FT-IR, 1H, and 13C NMR and UV/Vis
spectroscopy. The Hammett equation was used to quantitatively evaluate the effects of
substituents on the absorption frequencies in different solvents. The experimental results
showed very good agreement with quantum chemical calculations obtained using DFT
method. It was shown that substituents change the extent of conjugation, and affect
intramolecular charge transfer (ICT) character. To estimate chemical reactivity of the
molecules, the molecular electrostatic potential (MEP) surface maps were calculated for the
optimized geometries of the investigated molecules.",
publisher = "Beograd : Srpsko hemijsko društvo = Serbian Chemical Society",
journal = "Program i kratki izvodi radova = Program & Book of abstracts / 52. savetovanje Srpskog hemijskog društva, Novi Sad, 29 i 30. maj 2015 = 52nd Meeting of the Serbian Chemical Society, Novi Sad, Serbia, May 29 and 30, 2015",
title = "Eksperimentalna i kvantnohemijska proučavanja strukture 3-(4-supstituisanih benzil)-1,3-diazaspiro(4.4)nonan-2,4-diona), Experimental and quantum chemical studies on the structure of 3-(4-substituted benzyl)-1,3-diazaspiro(4.4)nonane-2,4-dione",
pages = "131",
url = "https://hdl.handle.net/21.15107/rcub_technorep_7467"
}

Lazić, A. M., Božić, B. Đ., Vitnik, V. D., Vitnik, Ž. J., Valentić, N. V.,& Ušćumlić, G. S.. (2015). Eksperimentalna i kvantnohemijska proučavanja strukture 3-(4-supstituisanih benzil)-1,3-diazaspiro(4.4)nonan-2,4-diona). in Program i kratki izvodi radova = Program & Book of abstracts / 52. savetovanje Srpskog hemijskog društva, Novi Sad, 29 i 30. maj 2015 = 52nd Meeting of the Serbian Chemical Society, Novi Sad, Serbia, May 29 and 30, 2015
Beograd : Srpsko hemijsko društvo = Serbian Chemical Society., 131.
https://hdl.handle.net/21.15107/rcub_technorep_7467

Lazić AM, Božić BĐ, Vitnik VD, Vitnik ŽJ, Valentić NV, Ušćumlić GS. Eksperimentalna i kvantnohemijska proučavanja strukture 3-(4-supstituisanih benzil)-1,3-diazaspiro(4.4)nonan-2,4-diona). in Program i kratki izvodi radova = Program & Book of abstracts / 52. savetovanje Srpskog hemijskog društva, Novi Sad, 29 i 30. maj 2015 = 52nd Meeting of the Serbian Chemical Society, Novi Sad, Serbia, May 29 and 30, 2015. 2015;:131.
https://hdl.handle.net/21.15107/rcub_technorep_7467 .

Lazić, Anita M., Božić, Bojan Đ., Vitnik, Vesna D., Vitnik, Željko J., Valentić, Nataša V., Ušćumlić, Gordana S., "Eksperimentalna i kvantnohemijska proučavanja strukture 3-(4-supstituisanih benzil)-1,3-diazaspiro(4.4)nonan-2,4-diona)" in Program i kratki izvodi radova = Program & Book of abstracts / 52. savetovanje Srpskog hemijskog društva, Novi Sad, 29 i 30. maj 2015 = 52nd Meeting of the Serbian Chemical Society, Novi Sad, Serbia, May 29 and 30, 2015 (2015):131,
https://hdl.handle.net/21.15107/rcub_technorep_7467 .