TY  - JOUR
AU  - Porobić, Slavica
AU  - Božić, Bojan
AU  - Dramićanin, Miroslav
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Marinović-Cincović, Milena
AU  - Mijin, Dušan
PY  - 2020
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4482
AB  - A series of nine 5-(4-substituted phenylazo)-3-amido-6-hydroxy-4-methyl-2-pyridones were synthesized and characterized by FT-IR, H-1 and C-13 NMR, UV-Vis, and PL spectroscopy. Photophysical properties of the dyes were examined in solvents of various polarities and at different pH values. The solvent effects on the absorbance and emission spectral shift were analyzed using Lippert-Mataga, Reichardt-Dimroth and Kamlet-Taft equations. Moreover, UV-Vis absorption and emission frequencies were correlated with Hammett substituent constants applying the linear free energy relationships. DFT calculations of the investigated dyes were accomplished to determine their structural and electronic properties.
PB  - Elsevier Sci Ltd, Oxford
T2  - Dyes and Pigments
T1  - Absorption and fluorescence spectral properties of azo dyes based on 3-amido-6-hydroxy-4-methyl-2-pyridone: Solvent and substituent effects
VL  - 175
DO  - 10.1016/j.dyepig.2019.108139
ER  - 

@article{
author = "Porobić, Slavica and Božić, Bojan and Dramićanin, Miroslav and Vitnik, Vesna and Vitnik, Željko and Marinović-Cincović, Milena and Mijin, Dušan",
year = "2020",
abstract = "A series of nine 5-(4-substituted phenylazo)-3-amido-6-hydroxy-4-methyl-2-pyridones were synthesized and characterized by FT-IR, H-1 and C-13 NMR, UV-Vis, and PL spectroscopy. Photophysical properties of the dyes were examined in solvents of various polarities and at different pH values. The solvent effects on the absorbance and emission spectral shift were analyzed using Lippert-Mataga, Reichardt-Dimroth and Kamlet-Taft equations. Moreover, UV-Vis absorption and emission frequencies were correlated with Hammett substituent constants applying the linear free energy relationships. DFT calculations of the investigated dyes were accomplished to determine their structural and electronic properties.",
publisher = "Elsevier Sci Ltd, Oxford",
journal = "Dyes and Pigments",
title = "Absorption and fluorescence spectral properties of azo dyes based on 3-amido-6-hydroxy-4-methyl-2-pyridone: Solvent and substituent effects",
volume = "175",
doi = "10.1016/j.dyepig.2019.108139"
}

Porobić, S., Božić, B., Dramićanin, M., Vitnik, V., Vitnik, Ž., Marinović-Cincović, M.,& Mijin, D.. (2020). Absorption and fluorescence spectral properties of azo dyes based on 3-amido-6-hydroxy-4-methyl-2-pyridone: Solvent and substituent effects. in Dyes and Pigments
Elsevier Sci Ltd, Oxford., 175.
https://doi.org/10.1016/j.dyepig.2019.108139

Porobić S, Božić B, Dramićanin M, Vitnik V, Vitnik Ž, Marinović-Cincović M, Mijin D. Absorption and fluorescence spectral properties of azo dyes based on 3-amido-6-hydroxy-4-methyl-2-pyridone: Solvent and substituent effects. in Dyes and Pigments. 2020;175.
doi:10.1016/j.dyepig.2019.108139 .

Porobić, Slavica, Božić, Bojan, Dramićanin, Miroslav, Vitnik, Vesna, Vitnik, Željko, Marinović-Cincović, Milena, Mijin, Dušan, "Absorption and fluorescence spectral properties of azo dyes based on 3-amido-6-hydroxy-4-methyl-2-pyridone: Solvent and substituent effects" in Dyes and Pigments, 175 (2020),
https://doi.org/10.1016/j.dyepig.2019.108139 . .

TY  - JOUR
AU  - Petković-Cvetković, Jelena
AU  - Božić, Bojan
AU  - Banjac, Nebojša
AU  - Lađarević, Jelena
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Valentić, Nataša
AU  - Ušćumlić, Gordana
PY  - 2019
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4267
AB  - Novel succinimide derivatives were synthesized from 3-methyl-3-phenylsuccinic acid and substituted anilines under solvent-free conditions by using microwave irradiation. All obtained compounds were characterized by ultraviolet (UV), Fourier-transform infrared (FT-IR), H-1 and C-13 nuclear magnetic resonance (NMR) spectroscopy as well as by elemental analysis. The influence of the substituent electronic effects on spectroscopic data was analyzed by applying the Hammett equation. Moreover, a detailed interpretation and comparison of experimentally obtained and theoretically calculated FT-IR, UV and NMR spectra was performed. Density functional theory (DFT) calculated data of the investigated succinimides were obtained and analyzed in order to determine their structural, spectroscopic and electronic properties. Furthermore, ADMET factor profiling and in-silico prediction of potential biological activities of novel succinimide derivatives have been performed.
PB  - Savez hemijskih inženjera, Beograd
T2  - Hemijska industrija
T1  - Spectroscopic and quantum chemical elucidation of newly synthesized 1-aryl-3-methyl-3-phenylpyrrolidine-2,5-diones as potential anticonvulsant agents
EP  - 137
IS  - 2
SP  - 125
VL  - 73
DO  - 10.2298/HEMIND190214011P
ER  - 

@article{
author = "Petković-Cvetković, Jelena and Božić, Bojan and Banjac, Nebojša and Lađarević, Jelena and Vitnik, Vesna and Vitnik, Željko and Valentić, Nataša and Ušćumlić, Gordana",
year = "2019",
abstract = "Novel succinimide derivatives were synthesized from 3-methyl-3-phenylsuccinic acid and substituted anilines under solvent-free conditions by using microwave irradiation. All obtained compounds were characterized by ultraviolet (UV), Fourier-transform infrared (FT-IR), H-1 and C-13 nuclear magnetic resonance (NMR) spectroscopy as well as by elemental analysis. The influence of the substituent electronic effects on spectroscopic data was analyzed by applying the Hammett equation. Moreover, a detailed interpretation and comparison of experimentally obtained and theoretically calculated FT-IR, UV and NMR spectra was performed. Density functional theory (DFT) calculated data of the investigated succinimides were obtained and analyzed in order to determine their structural, spectroscopic and electronic properties. Furthermore, ADMET factor profiling and in-silico prediction of potential biological activities of novel succinimide derivatives have been performed.",
publisher = "Savez hemijskih inženjera, Beograd",
journal = "Hemijska industrija",
title = "Spectroscopic and quantum chemical elucidation of newly synthesized 1-aryl-3-methyl-3-phenylpyrrolidine-2,5-diones as potential anticonvulsant agents",
pages = "137-125",
number = "2",
volume = "73",
doi = "10.2298/HEMIND190214011P"
}

Petković-Cvetković, J., Božić, B., Banjac, N., Lađarević, J., Vitnik, V., Vitnik, Ž., Valentić, N.,& Ušćumlić, G.. (2019). Spectroscopic and quantum chemical elucidation of newly synthesized 1-aryl-3-methyl-3-phenylpyrrolidine-2,5-diones as potential anticonvulsant agents. in Hemijska industrija
Savez hemijskih inženjera, Beograd., 73(2), 125-137.
https://doi.org/10.2298/HEMIND190214011P

Petković-Cvetković J, Božić B, Banjac N, Lađarević J, Vitnik V, Vitnik Ž, Valentić N, Ušćumlić G. Spectroscopic and quantum chemical elucidation of newly synthesized 1-aryl-3-methyl-3-phenylpyrrolidine-2,5-diones as potential anticonvulsant agents. in Hemijska industrija. 2019;73(2):125-137.
doi:10.2298/HEMIND190214011P .

Petković-Cvetković, Jelena, Božić, Bojan, Banjac, Nebojša, Lađarević, Jelena, Vitnik, Vesna, Vitnik, Željko, Valentić, Nataša, Ušćumlić, Gordana, "Spectroscopic and quantum chemical elucidation of newly synthesized 1-aryl-3-methyl-3-phenylpyrrolidine-2,5-diones as potential anticonvulsant agents" in Hemijska industrija, 73, no. 2 (2019):125-137,
https://doi.org/10.2298/HEMIND190214011P . .

TY  - JOUR
AU  - Petković-Cvetković, Jelena
AU  - Božić, Bojan
AU  - Banjac, Nebojša
AU  - Petrović, Jovana
AU  - Soković, Marina
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Ušćumlić, Gordana
AU  - Valentić, Nataša
PY  - 2019
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4309
AB  - In the present study, twelve new 1-aryl-3-ethyl-3-methylpyrrolidine-2,5-diones were synthesized and their structures were characterized by FT-IR, H-1 NMR, C-13 NMR spectroscopy and elemental analysis. In the final step of synthetic rout, condensation between corresponding succinic acid and substituted anilines has been improved using the microwave irradiation. Significantly higher yields compared to conventional condensation have been observed. The preliminary biological results indicated that some of the synthesized compounds showed promising in vitro antifungal activities towards several test fungi. 1-(4-Bromophenyl)-3-ethyl-3-methylpyrrolidine-2,5-dione (8) exhibited significant in vitro inhibitory activities against broad spectra of fungus, and on the basis of obtained data, the investigated bromo derivative has to be observed as novel potential fungicide. The density functional theory (DFT) calculations have been performed in order to study the structure-activity relationship (SAR) of the investigated molecules. In order to prediction of the chemical activity of the molecule, the molecular electrostatic potential (MEP) map was analyzed for the optimized geometry of 1-phenyl-3-ethyl-3-methylpyrrolidine-2,5-dione (4) and 1-(4-bromophenyl)-3-ethyl-3-methylpyrrolidine-2,5-dione (8).
PB  - Elsevier Science Bv, Amsterdam
T2  - Journal of Molecular Structure
T1  - Synthesis, antimicrobial activity and quantum chemical investigation of novel succinimide derivatives
EP  - 156
SP  - 148
VL  - 1181
DO  - 10.1016/j.molstruc.2018.12.083
ER  - 

@article{
author = "Petković-Cvetković, Jelena and Božić, Bojan and Banjac, Nebojša and Petrović, Jovana and Soković, Marina and Vitnik, Vesna and Vitnik, Željko and Ušćumlić, Gordana and Valentić, Nataša",
year = "2019",
abstract = "In the present study, twelve new 1-aryl-3-ethyl-3-methylpyrrolidine-2,5-diones were synthesized and their structures were characterized by FT-IR, H-1 NMR, C-13 NMR spectroscopy and elemental analysis. In the final step of synthetic rout, condensation between corresponding succinic acid and substituted anilines has been improved using the microwave irradiation. Significantly higher yields compared to conventional condensation have been observed. The preliminary biological results indicated that some of the synthesized compounds showed promising in vitro antifungal activities towards several test fungi. 1-(4-Bromophenyl)-3-ethyl-3-methylpyrrolidine-2,5-dione (8) exhibited significant in vitro inhibitory activities against broad spectra of fungus, and on the basis of obtained data, the investigated bromo derivative has to be observed as novel potential fungicide. The density functional theory (DFT) calculations have been performed in order to study the structure-activity relationship (SAR) of the investigated molecules. In order to prediction of the chemical activity of the molecule, the molecular electrostatic potential (MEP) map was analyzed for the optimized geometry of 1-phenyl-3-ethyl-3-methylpyrrolidine-2,5-dione (4) and 1-(4-bromophenyl)-3-ethyl-3-methylpyrrolidine-2,5-dione (8).",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Molecular Structure",
title = "Synthesis, antimicrobial activity and quantum chemical investigation of novel succinimide derivatives",
pages = "156-148",
volume = "1181",
doi = "10.1016/j.molstruc.2018.12.083"
}

Petković-Cvetković, J., Božić, B., Banjac, N., Petrović, J., Soković, M., Vitnik, V., Vitnik, Ž., Ušćumlić, G.,& Valentić, N.. (2019). Synthesis, antimicrobial activity and quantum chemical investigation of novel succinimide derivatives. in Journal of Molecular Structure
Elsevier Science Bv, Amsterdam., 1181, 148-156.
https://doi.org/10.1016/j.molstruc.2018.12.083

Petković-Cvetković J, Božić B, Banjac N, Petrović J, Soković M, Vitnik V, Vitnik Ž, Ušćumlić G, Valentić N. Synthesis, antimicrobial activity and quantum chemical investigation of novel succinimide derivatives. in Journal of Molecular Structure. 2019;1181:148-156.
doi:10.1016/j.molstruc.2018.12.083 .

Petković-Cvetković, Jelena, Božić, Bojan, Banjac, Nebojša, Petrović, Jovana, Soković, Marina, Vitnik, Vesna, Vitnik, Željko, Ušćumlić, Gordana, Valentić, Nataša, "Synthesis, antimicrobial activity and quantum chemical investigation of novel succinimide derivatives" in Journal of Molecular Structure, 1181 (2019):148-156,
https://doi.org/10.1016/j.molstruc.2018.12.083 . .

TY  - JOUR
AU  - Lazić, Anita M.
AU  - Radovanović, Lidija D.
AU  - Božić, Bojan Đ.
AU  - Božić Nedeljković, Biljana Đ.
AU  - Vitnik, Vesna D.
AU  - Vitnik, Željko J.
AU  - Rogan, Jelena R.
AU  - Valentić, Nataša V.
AU  - Ušćumlić, Gordana S.
AU  - Trišović, Nemanja P.
PY  - 2019
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4324
AB  - Two series of cycloalkanespiro-5-hydantoins, namely cyclo-hexanespiro-5-hydantoins and cycloheptanespiro-5-hydantoins with a 4-substituted benzyl or a 2-(4-substituted phenyl)-2-oxoethyl group at N3 position, were synthesized and their effects on proliferation of human colon (HCT-116), leukemia (K562) and breast (MDA-MB-231) cancer cell lines were tested. For comparison, we also described the 5,5-diphenylhydantoin analogues. The structural features of the investigated compounds were characterized by elemental analysis, FT-IR, UV-Vis, H-1 and C-13 NMR spectroscopy and X-ray crystallography. Regarding their structure-activity relationships, it was shown that the substitution on the benzyl moiety with the methoxy, chloro or bromo group potentiated the antiproliferative activity relative to the parent compounds, while an increase in the size of the cycloalkyl group resulted mostly in a decrease of the antiproliferative activity. The single crystal X-ray analysis revealed the existence of dimers and chains formed by the N-H center dot center dot center dot center dot O hydrogen bonds. The analysis of the molecular descriptors of Lipinski demonstrated that all investigated compounds obeyed the rule of five. To further understand their geometry and electronic structure, OFT calculations with B3LYP method using 6-311++G(d,p) basic set were performed. In this context, the UV-Vis spectra of the investigated compounds were analyzed in detail, whereby the predicted absorption spectra from DFT calculation matched the experimentally obtained ones, with a good correlation. The interesting physico-chemical and pharmacologically relevant properties of the investigated compounds warrant their further investigation.
PB  - Elsevier Science Bv, Amsterdam
T2  - Journal of Molecular Structure
T1  - Synthesis, structural characterization, DFT calculations and antiproliferative evaluation of novel spirohydantoin derivatives containing a substituted benzyl moiety
EP  - 62
SP  - 48
VL  - 1180
DO  - 10.1016/j.molstruc.2018.11.071
ER  - 

@article{
author = "Lazić, Anita M. and Radovanović, Lidija D. and Božić, Bojan Đ. and Božić Nedeljković, Biljana Đ. and Vitnik, Vesna D. and Vitnik, Željko J. and Rogan, Jelena R. and Valentić, Nataša V. and Ušćumlić, Gordana S. and Trišović, Nemanja P.",
year = "2019",
abstract = "Two series of cycloalkanespiro-5-hydantoins, namely cyclo-hexanespiro-5-hydantoins and cycloheptanespiro-5-hydantoins with a 4-substituted benzyl or a 2-(4-substituted phenyl)-2-oxoethyl group at N3 position, were synthesized and their effects on proliferation of human colon (HCT-116), leukemia (K562) and breast (MDA-MB-231) cancer cell lines were tested. For comparison, we also described the 5,5-diphenylhydantoin analogues. The structural features of the investigated compounds were characterized by elemental analysis, FT-IR, UV-Vis, H-1 and C-13 NMR spectroscopy and X-ray crystallography. Regarding their structure-activity relationships, it was shown that the substitution on the benzyl moiety with the methoxy, chloro or bromo group potentiated the antiproliferative activity relative to the parent compounds, while an increase in the size of the cycloalkyl group resulted mostly in a decrease of the antiproliferative activity. The single crystal X-ray analysis revealed the existence of dimers and chains formed by the N-H center dot center dot center dot center dot O hydrogen bonds. The analysis of the molecular descriptors of Lipinski demonstrated that all investigated compounds obeyed the rule of five. To further understand their geometry and electronic structure, OFT calculations with B3LYP method using 6-311++G(d,p) basic set were performed. In this context, the UV-Vis spectra of the investigated compounds were analyzed in detail, whereby the predicted absorption spectra from DFT calculation matched the experimentally obtained ones, with a good correlation. The interesting physico-chemical and pharmacologically relevant properties of the investigated compounds warrant their further investigation.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Molecular Structure",
title = "Synthesis, structural characterization, DFT calculations and antiproliferative evaluation of novel spirohydantoin derivatives containing a substituted benzyl moiety",
pages = "62-48",
volume = "1180",
doi = "10.1016/j.molstruc.2018.11.071"
}

Lazić, A. M., Radovanović, L. D., Božić, B. Đ., Božić Nedeljković, B. Đ., Vitnik, V. D., Vitnik, Ž. J., Rogan, J. R., Valentić, N. V., Ušćumlić, G. S.,& Trišović, N. P.. (2019). Synthesis, structural characterization, DFT calculations and antiproliferative evaluation of novel spirohydantoin derivatives containing a substituted benzyl moiety. in Journal of Molecular Structure
Elsevier Science Bv, Amsterdam., 1180, 48-62.
https://doi.org/10.1016/j.molstruc.2018.11.071

Lazić AM, Radovanović LD, Božić BĐ, Božić Nedeljković BĐ, Vitnik VD, Vitnik ŽJ, Rogan JR, Valentić NV, Ušćumlić GS, Trišović NP. Synthesis, structural characterization, DFT calculations and antiproliferative evaluation of novel spirohydantoin derivatives containing a substituted benzyl moiety. in Journal of Molecular Structure. 2019;1180:48-62.
doi:10.1016/j.molstruc.2018.11.071 .

Lazić, Anita M., Radovanović, Lidija D., Božić, Bojan Đ., Božić Nedeljković, Biljana Đ., Vitnik, Vesna D., Vitnik, Željko J., Rogan, Jelena R., Valentić, Nataša V., Ušćumlić, Gordana S., Trišović, Nemanja P., "Synthesis, structural characterization, DFT calculations and antiproliferative evaluation of novel spirohydantoin derivatives containing a substituted benzyl moiety" in Journal of Molecular Structure, 1180 (2019):48-62,
https://doi.org/10.1016/j.molstruc.2018.11.071 . .

TY  - JOUR
AU  - Matović, Luka
AU  - Tasić, Nikola
AU  - Trišović, Nemanja
AU  - Lađarević, Jelena
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Grgur, Branimir
AU  - Mijin, Dušan
PY  - 2019
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4073
AB  - In order to get a better insight into the relationship between molecular structure and photovoltaic performance, six monoazo dye molecules containing benzoic and cinnamic acid moieties were synthesized and their photovoltaic properties were studied. Three of them have not been previously used in solar cells. Spectroscopic measurements of the investigated compounds coupled with theoretical calculations were performed. Short-circuit current density, open-circuit voltage, and fill-factor were determined. It was found that a larger amount of short-circuit current density will be generated if the HOMO-LUMO energy gap is lower, determined by the stability of the molecule and the electronic effect of the donor moiety. Among both series of synthesized dye molecules, the highest obtained values of short-circuit current density were achieved with (2-hydroxynaphthalene-1-ylazo)benzoic acid and (2-hydroxynaphthalene-1-ylazo)cinnamic acid, and thus they were regarded as promising candidates for application in dye-sensitized solar cells.
PB  - Scientific Technical Research Council Turkey-Tubitak, Ankara
T2  - Turkish Journal of Chemistry
T1  - On the azo dyes derived from benzoic and cinnamic acids used as photosensitizers in dye-sensitized solar cells
EP  - 1203
IS  - 4
SP  - 1183
VL  - 43
DO  - 10.3906/kim-1903-76
ER  - 

@article{
author = "Matović, Luka and Tasić, Nikola and Trišović, Nemanja and Lađarević, Jelena and Vitnik, Vesna and Vitnik, Željko and Grgur, Branimir and Mijin, Dušan",
year = "2019",
abstract = "In order to get a better insight into the relationship between molecular structure and photovoltaic performance, six monoazo dye molecules containing benzoic and cinnamic acid moieties were synthesized and their photovoltaic properties were studied. Three of them have not been previously used in solar cells. Spectroscopic measurements of the investigated compounds coupled with theoretical calculations were performed. Short-circuit current density, open-circuit voltage, and fill-factor were determined. It was found that a larger amount of short-circuit current density will be generated if the HOMO-LUMO energy gap is lower, determined by the stability of the molecule and the electronic effect of the donor moiety. Among both series of synthesized dye molecules, the highest obtained values of short-circuit current density were achieved with (2-hydroxynaphthalene-1-ylazo)benzoic acid and (2-hydroxynaphthalene-1-ylazo)cinnamic acid, and thus they were regarded as promising candidates for application in dye-sensitized solar cells.",
publisher = "Scientific Technical Research Council Turkey-Tubitak, Ankara",
journal = "Turkish Journal of Chemistry",
title = "On the azo dyes derived from benzoic and cinnamic acids used as photosensitizers in dye-sensitized solar cells",
pages = "1203-1183",
number = "4",
volume = "43",
doi = "10.3906/kim-1903-76"
}

Matović, L., Tasić, N., Trišović, N., Lađarević, J., Vitnik, V., Vitnik, Ž., Grgur, B.,& Mijin, D.. (2019). On the azo dyes derived from benzoic and cinnamic acids used as photosensitizers in dye-sensitized solar cells. in Turkish Journal of Chemistry
Scientific Technical Research Council Turkey-Tubitak, Ankara., 43(4), 1183-1203.
https://doi.org/10.3906/kim-1903-76

Matović L, Tasić N, Trišović N, Lađarević J, Vitnik V, Vitnik Ž, Grgur B, Mijin D. On the azo dyes derived from benzoic and cinnamic acids used as photosensitizers in dye-sensitized solar cells. in Turkish Journal of Chemistry. 2019;43(4):1183-1203.
doi:10.3906/kim-1903-76 .

Matović, Luka, Tasić, Nikola, Trišović, Nemanja, Lađarević, Jelena, Vitnik, Vesna, Vitnik, Željko, Grgur, Branimir, Mijin, Dušan, "On the azo dyes derived from benzoic and cinnamic acids used as photosensitizers in dye-sensitized solar cells" in Turkish Journal of Chemistry, 43, no. 4 (2019):1183-1203,
https://doi.org/10.3906/kim-1903-76 . .

TY  - JOUR
AU  - Božić, Bojan
AU  - Lović, Jelena
AU  - Banjac, Nebojša
AU  - Vitnik, Željko
AU  - Vitnik, Vesna
AU  - Mijin, Dušan
AU  - Ušćumlić, Gordana
AU  - Avramov-Ivić, Milka
PY  - 2018
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/3871
AB  - A series of succinimide derivatives were studied using the cyclic and square wave voltammetry. Density function theory was used in order to determinate which of the structural parameters influence the electrochemical activity. The quantum chemical calculations of the investigated succinimides were linked with the experimental electrochemical data and used to propose the oxidation mechanism. The most active among studied succinimides is 1,3-diphenylsuccinimide. The results obtained from the cyclic and square wave voltammetry and quantum chemical calculations indicate that the investigated compounds undergo oxidation by irreversible, diffusion controlled process including transfer of 1e(-) and 1 proton. The voltammetric and DFT results signify that the mechanism of electrochemical oxidation of all compounds involve the conversion of carbonyl-methyne-phenyl segment or methylene group in free radical. This conversion proceeds by the loss of one proton one electron process.
PB  - Electrochemical Science Group, Beograd
T2  - International Journal of Electrochemical Science
T1  - Voltammetric and Quantum Investigation of Selected Succinimides
EP  - 4297
IS  - 5
SP  - 4285
VL  - 13
DO  - 10.20964/2018.05.54
ER  - 

@article{
author = "Božić, Bojan and Lović, Jelena and Banjac, Nebojša and Vitnik, Željko and Vitnik, Vesna and Mijin, Dušan and Ušćumlić, Gordana and Avramov-Ivić, Milka",
year = "2018",
abstract = "A series of succinimide derivatives were studied using the cyclic and square wave voltammetry. Density function theory was used in order to determinate which of the structural parameters influence the electrochemical activity. The quantum chemical calculations of the investigated succinimides were linked with the experimental electrochemical data and used to propose the oxidation mechanism. The most active among studied succinimides is 1,3-diphenylsuccinimide. The results obtained from the cyclic and square wave voltammetry and quantum chemical calculations indicate that the investigated compounds undergo oxidation by irreversible, diffusion controlled process including transfer of 1e(-) and 1 proton. The voltammetric and DFT results signify that the mechanism of electrochemical oxidation of all compounds involve the conversion of carbonyl-methyne-phenyl segment or methylene group in free radical. This conversion proceeds by the loss of one proton one electron process.",
publisher = "Electrochemical Science Group, Beograd",
journal = "International Journal of Electrochemical Science",
title = "Voltammetric and Quantum Investigation of Selected Succinimides",
pages = "4297-4285",
number = "5",
volume = "13",
doi = "10.20964/2018.05.54"
}

Božić, B., Lović, J., Banjac, N., Vitnik, Ž., Vitnik, V., Mijin, D., Ušćumlić, G.,& Avramov-Ivić, M.. (2018). Voltammetric and Quantum Investigation of Selected Succinimides. in International Journal of Electrochemical Science
Electrochemical Science Group, Beograd., 13(5), 4285-4297.
https://doi.org/10.20964/2018.05.54

Božić B, Lović J, Banjac N, Vitnik Ž, Vitnik V, Mijin D, Ušćumlić G, Avramov-Ivić M. Voltammetric and Quantum Investigation of Selected Succinimides. in International Journal of Electrochemical Science. 2018;13(5):4285-4297.
doi:10.20964/2018.05.54 .

Božić, Bojan, Lović, Jelena, Banjac, Nebojša, Vitnik, Željko, Vitnik, Vesna, Mijin, Dušan, Ušćumlić, Gordana, Avramov-Ivić, Milka, "Voltammetric and Quantum Investigation of Selected Succinimides" in International Journal of Electrochemical Science, 13, no. 5 (2018):4285-4297,
https://doi.org/10.20964/2018.05.54 . .

TY  - JOUR
AU  - Mijin, Dušan
AU  - Božić, Bojan
AU  - Lađarević, Jelena
AU  - Matović, Luka
AU  - Ušćumlić, Gordana
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
PY  - 2018
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/3945
AB  - Disazo pyridone dye, 4-methyl-2,6-dioxo-5-(2-(4-(phenyldiazenyl)phenyl)hydrazono)-1,2,5,6-tetrahydropyridine-3-carbonitrile, is synthesised and thoroughly characterised by a combination of experimental and computational approaches. Fourier Transform-infrared and nuclear magnetic resonance (NMR) spectra prove the existence of the hydrazone form in the solid state and in dimethyl sulphoxide, which is also supported by vibrational and NMR theoretical studies. Ultraviolet (UV) spectral properties, as well as solvatochromism in 19 solvents of different polarity, are investigated. In most of the solvents, the dye is solely present in the hydrazone form, whereas in certain solvents, an acid-base equilibrium exists. Excellent agreement between computational and experimental UV-visible data was established. Frontier Molecular Orbital analysis was performed and proved the existence of intramolecular charge transfer through the dye molecule. A molecular electrostatic potential surface was plotted over the optimised geometry to lighten the reactivity of the investigated molecule.
PB  - Wiley, Hoboken
T2  - Coloration Technology
T1  - Solvatochromism and quantum mechanical investigation of disazo pyridone dye
EP  - 490
IS  - 6
SP  - 478
VL  - 134
DO  - 10.1111/cote.12369
ER  - 

@article{
author = "Mijin, Dušan and Božić, Bojan and Lađarević, Jelena and Matović, Luka and Ušćumlić, Gordana and Vitnik, Vesna and Vitnik, Željko",
year = "2018",
abstract = "Disazo pyridone dye, 4-methyl-2,6-dioxo-5-(2-(4-(phenyldiazenyl)phenyl)hydrazono)-1,2,5,6-tetrahydropyridine-3-carbonitrile, is synthesised and thoroughly characterised by a combination of experimental and computational approaches. Fourier Transform-infrared and nuclear magnetic resonance (NMR) spectra prove the existence of the hydrazone form in the solid state and in dimethyl sulphoxide, which is also supported by vibrational and NMR theoretical studies. Ultraviolet (UV) spectral properties, as well as solvatochromism in 19 solvents of different polarity, are investigated. In most of the solvents, the dye is solely present in the hydrazone form, whereas in certain solvents, an acid-base equilibrium exists. Excellent agreement between computational and experimental UV-visible data was established. Frontier Molecular Orbital analysis was performed and proved the existence of intramolecular charge transfer through the dye molecule. A molecular electrostatic potential surface was plotted over the optimised geometry to lighten the reactivity of the investigated molecule.",
publisher = "Wiley, Hoboken",
journal = "Coloration Technology",
title = "Solvatochromism and quantum mechanical investigation of disazo pyridone dye",
pages = "490-478",
number = "6",
volume = "134",
doi = "10.1111/cote.12369"
}

Mijin, D., Božić, B., Lađarević, J., Matović, L., Ušćumlić, G., Vitnik, V.,& Vitnik, Ž.. (2018). Solvatochromism and quantum mechanical investigation of disazo pyridone dye. in Coloration Technology
Wiley, Hoboken., 134(6), 478-490.
https://doi.org/10.1111/cote.12369

Mijin D, Božić B, Lađarević J, Matović L, Ušćumlić G, Vitnik V, Vitnik Ž. Solvatochromism and quantum mechanical investigation of disazo pyridone dye. in Coloration Technology. 2018;134(6):478-490.
doi:10.1111/cote.12369 .

Mijin, Dušan, Božić, Bojan, Lađarević, Jelena, Matović, Luka, Ušćumlić, Gordana, Vitnik, Vesna, Vitnik, Željko, "Solvatochromism and quantum mechanical investigation of disazo pyridone dye" in Coloration Technology, 134, no. 6 (2018):478-490,
https://doi.org/10.1111/cote.12369 . .

TY  - JOUR
AU  - Mirković, Jelena
AU  - Božić, Bojan
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Rogan, Jelena
AU  - Poleti, Dejan
AU  - Ušćumlić, Gordana
AU  - Mijin, Dušan
PY  - 2018
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/3972
AB  - Ten 5-(substituted phenylazo)-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridones were studied (five new compounds) to provide insight into the electronic effects of diverse substituents located at different positions in their phenyl moieties. The structural features of these dyes were examined by combining experimental and theoretical approaches. The crystal structures of two derivatives were revealed by X-ray crystallography and diverse packing modes owing to different intermolecular interactions (- stacking and lone pair- interactions, as well as hydrogen bonds) were found. A study on lattice energy and energy related to the molecular pairs obtained from their crystal packing was performed. The tautomerism and ionisation of the dyes in ethanol or N,N -dimethylformamide solution were rationalised in terms of diazo component substitution pattern.
PB  - Wiley, Hoboken
T2  - Coloration Technology
T1  - Structural, spectroscopic and computational study of 5-(substituted phenylazo)-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridones
EP  - 43
IS  - 1
SP  - 33
VL  - 134
DO  - 10.1111/cote.12321
ER  - 

@article{
author = "Mirković, Jelena and Božić, Bojan and Vitnik, Vesna and Vitnik, Željko and Rogan, Jelena and Poleti, Dejan and Ušćumlić, Gordana and Mijin, Dušan",
year = "2018",
abstract = "Ten 5-(substituted phenylazo)-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridones were studied (five new compounds) to provide insight into the electronic effects of diverse substituents located at different positions in their phenyl moieties. The structural features of these dyes were examined by combining experimental and theoretical approaches. The crystal structures of two derivatives were revealed by X-ray crystallography and diverse packing modes owing to different intermolecular interactions (- stacking and lone pair- interactions, as well as hydrogen bonds) were found. A study on lattice energy and energy related to the molecular pairs obtained from their crystal packing was performed. The tautomerism and ionisation of the dyes in ethanol or N,N -dimethylformamide solution were rationalised in terms of diazo component substitution pattern.",
publisher = "Wiley, Hoboken",
journal = "Coloration Technology",
title = "Structural, spectroscopic and computational study of 5-(substituted phenylazo)-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridones",
pages = "43-33",
number = "1",
volume = "134",
doi = "10.1111/cote.12321"
}

Mirković, J., Božić, B., Vitnik, V., Vitnik, Ž., Rogan, J., Poleti, D., Ušćumlić, G.,& Mijin, D.. (2018). Structural, spectroscopic and computational study of 5-(substituted phenylazo)-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridones. in Coloration Technology
Wiley, Hoboken., 134(1), 33-43.
https://doi.org/10.1111/cote.12321

Mirković J, Božić B, Vitnik V, Vitnik Ž, Rogan J, Poleti D, Ušćumlić G, Mijin D. Structural, spectroscopic and computational study of 5-(substituted phenylazo)-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridones. in Coloration Technology. 2018;134(1):33-43.
doi:10.1111/cote.12321 .

Mirković, Jelena, Božić, Bojan, Vitnik, Vesna, Vitnik, Željko, Rogan, Jelena, Poleti, Dejan, Ušćumlić, Gordana, Mijin, Dušan, "Structural, spectroscopic and computational study of 5-(substituted phenylazo)-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridones" in Coloration Technology, 134, no. 1 (2018):33-43,
https://doi.org/10.1111/cote.12321 . .

TY  - JOUR
AU  - Lazić, Anita M.
AU  - Božić, Bojan Ð.
AU  - Vitnik, Vesna D.
AU  - Vitnik, Željko J.
AU  - Rogan, Jelena R.
AU  - Radovanović, Lidija D.
AU  - Valentić, Nataša V.
AU  - Ušćumlić, Gordana S.
PY  - 2017
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/3658
AB  - The structure-property relationship of newly synthesized 3-(4-substituted benzyl)-1,3-diazaspiro [4.4] nonane-2,4-diones was studied by experimental and calculated methods. The prepared compounds were characterized by UV-Vis, FT-IR, H-1 NMR and C-13 NMR spectroscopy and elemental analysis. The crystal structure was elucidated by single-crystal X-ray diffraction. The 3-benzy1-1,3-diazaspiro[4.41nonane-2,4-dione crystallizes in triclinic P-1 space group, with two crystallographically independent molecules in the asymmetric unit. Cyclopentane ring adopts an envelope conformation. A three-dimensional crystal packing is governed by hydrogen N-H center dot center dot center dot O bonds, numerous C-H center dot center dot center dot O/N and C-H center dot center dot center dot pi interactions between neighboring molecules. Density functional theory (DFT) calculations with B3LYP and M06-2X methods using 6-311++G(d,p) basis set were performed to provide structural and spectroscopic information. Comparisons between experimental and calculated UV-Vis spectral properties suggest that the monomeric form of the investigated spirohydantoins is dominant in all used solvents. The effects of substituents on the absorption spectra of spirohydantoins are interpreted by correlation of absorption frequencies with Hammett equation. The lipophilicities of the investigated molecules were estimated by calculation of their log P values. Some of the spirohydantoins synthesized in this work, exhibit the lipophilicities comparable to the standard medicine anticonvulsant drug Phenytoin. The results obtained in this investigation afford guidelines for the preparation of new derivatives of spirohydantoin as potential anticonvulsant agents and for better understanding the structure-activity relationship.
PB  - Elsevier B.V.
T2  - Journal of Molecular Structure
T1  - Structure-property relationship of 3-(4-substituted benzyl)-1,3-diazaspiro[4.4]nonane-2,4-diones as new potentional anticonvulsant agents. An experimental and theoretical study
EP  - 98
SP  - 88
VL  - 1127
DO  - 10.1016/j.molstruc.2016.07.069
ER  - 

@article{
author = "Lazić, Anita M. and Božić, Bojan Ð. and Vitnik, Vesna D. and Vitnik, Željko J. and Rogan, Jelena R. and Radovanović, Lidija D. and Valentić, Nataša V. and Ušćumlić, Gordana S.",
year = "2017",
abstract = "The structure-property relationship of newly synthesized 3-(4-substituted benzyl)-1,3-diazaspiro [4.4] nonane-2,4-diones was studied by experimental and calculated methods. The prepared compounds were characterized by UV-Vis, FT-IR, H-1 NMR and C-13 NMR spectroscopy and elemental analysis. The crystal structure was elucidated by single-crystal X-ray diffraction. The 3-benzy1-1,3-diazaspiro[4.41nonane-2,4-dione crystallizes in triclinic P-1 space group, with two crystallographically independent molecules in the asymmetric unit. Cyclopentane ring adopts an envelope conformation. A three-dimensional crystal packing is governed by hydrogen N-H center dot center dot center dot O bonds, numerous C-H center dot center dot center dot O/N and C-H center dot center dot center dot pi interactions between neighboring molecules. Density functional theory (DFT) calculations with B3LYP and M06-2X methods using 6-311++G(d,p) basis set were performed to provide structural and spectroscopic information. Comparisons between experimental and calculated UV-Vis spectral properties suggest that the monomeric form of the investigated spirohydantoins is dominant in all used solvents. The effects of substituents on the absorption spectra of spirohydantoins are interpreted by correlation of absorption frequencies with Hammett equation. The lipophilicities of the investigated molecules were estimated by calculation of their log P values. Some of the spirohydantoins synthesized in this work, exhibit the lipophilicities comparable to the standard medicine anticonvulsant drug Phenytoin. The results obtained in this investigation afford guidelines for the preparation of new derivatives of spirohydantoin as potential anticonvulsant agents and for better understanding the structure-activity relationship.",
publisher = "Elsevier B.V.",
journal = "Journal of Molecular Structure",
title = "Structure-property relationship of 3-(4-substituted benzyl)-1,3-diazaspiro[4.4]nonane-2,4-diones as new potentional anticonvulsant agents. An experimental and theoretical study",
pages = "98-88",
volume = "1127",
doi = "10.1016/j.molstruc.2016.07.069"
}

Lazić, A. M., Božić, B. Ð., Vitnik, V. D., Vitnik, Ž. J., Rogan, J. R., Radovanović, L. D., Valentić, N. V.,& Ušćumlić, G. S.. (2017). Structure-property relationship of 3-(4-substituted benzyl)-1,3-diazaspiro[4.4]nonane-2,4-diones as new potentional anticonvulsant agents. An experimental and theoretical study. in Journal of Molecular Structure
Elsevier B.V.., 1127, 88-98.
https://doi.org/10.1016/j.molstruc.2016.07.069

Lazić AM, Božić BÐ, Vitnik VD, Vitnik ŽJ, Rogan JR, Radovanović LD, Valentić NV, Ušćumlić GS. Structure-property relationship of 3-(4-substituted benzyl)-1,3-diazaspiro[4.4]nonane-2,4-diones as new potentional anticonvulsant agents. An experimental and theoretical study. in Journal of Molecular Structure. 2017;1127:88-98.
doi:10.1016/j.molstruc.2016.07.069 .

Lazić, Anita M., Božić, Bojan Ð., Vitnik, Vesna D., Vitnik, Željko J., Rogan, Jelena R., Radovanović, Lidija D., Valentić, Nataša V., Ušćumlić, Gordana S., "Structure-property relationship of 3-(4-substituted benzyl)-1,3-diazaspiro[4.4]nonane-2,4-diones as new potentional anticonvulsant agents. An experimental and theoretical study" in Journal of Molecular Structure, 1127 (2017):88-98,
https://doi.org/10.1016/j.molstruc.2016.07.069 . .

TY  - JOUR
AU  - Banjac, Nebojša
AU  - Božić, Bojan
AU  - Lađarević, Jelena
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Valentić, Nataša
AU  - Ušćumlić, Gordana
PY  - 2017
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/3663
AB  - A series of ten 1-aryl-3-methylsuccinimides was synthesized and their solvatochromic properties were studied in a set of fifteen binary solvent mixtures. The solute-solvent interactions were analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The electronic effect of the substituents on the UV-Vis absorption and NMR spectra was analyzed using the simple Hammett equation. Moreover, the B3LYP, CAM-B3LYP, and M06-2X functionals using the 6-311G(d,p) basic set have been assessed in light of the position of experimental absorption maxima obtained for these compounds. The integration grid effects have also been evaluated. An interpretation of the substituent-effect transmission through the molecular skeleton and the nature of the HOMO and LUMO orbitals based on quantum-chemical calculations is given. The values of partial atomic charges from the atomic polar tenzors (APT), natural population analysis (NBO), and charges fit to the electrostatic potential using the B3LYP, CAM-B3LYP, and M06-2X methods are produced and correlated with different experimental properties. In order to estimate the chemical activity of the molecule, the molecular electrostatic potential (MEP) surface map is calculated for the optimized geometry of 1-phenyl-3-methylsuccinimide.
PB  - Elsevier Science Bv, Amsterdam
T2  - Journal of Molecular Structure
T1  - Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides
EP  - 282
SP  - 271
VL  - 1129
DO  - 10.1016/j.molstruc.2016.09.086
ER  - 

@article{
author = "Banjac, Nebojša and Božić, Bojan and Lađarević, Jelena and Vitnik, Vesna and Vitnik, Željko and Valentić, Nataša and Ušćumlić, Gordana",
year = "2017",
abstract = "A series of ten 1-aryl-3-methylsuccinimides was synthesized and their solvatochromic properties were studied in a set of fifteen binary solvent mixtures. The solute-solvent interactions were analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The electronic effect of the substituents on the UV-Vis absorption and NMR spectra was analyzed using the simple Hammett equation. Moreover, the B3LYP, CAM-B3LYP, and M06-2X functionals using the 6-311G(d,p) basic set have been assessed in light of the position of experimental absorption maxima obtained for these compounds. The integration grid effects have also been evaluated. An interpretation of the substituent-effect transmission through the molecular skeleton and the nature of the HOMO and LUMO orbitals based on quantum-chemical calculations is given. The values of partial atomic charges from the atomic polar tenzors (APT), natural population analysis (NBO), and charges fit to the electrostatic potential using the B3LYP, CAM-B3LYP, and M06-2X methods are produced and correlated with different experimental properties. In order to estimate the chemical activity of the molecule, the molecular electrostatic potential (MEP) surface map is calculated for the optimized geometry of 1-phenyl-3-methylsuccinimide.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Molecular Structure",
title = "Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides",
pages = "282-271",
volume = "1129",
doi = "10.1016/j.molstruc.2016.09.086"
}

Banjac, N., Božić, B., Lađarević, J., Vitnik, V., Vitnik, Ž., Valentić, N.,& Ušćumlić, G.. (2017). Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides. in Journal of Molecular Structure
Elsevier Science Bv, Amsterdam., 1129, 271-282.
https://doi.org/10.1016/j.molstruc.2016.09.086

Banjac N, Božić B, Lađarević J, Vitnik V, Vitnik Ž, Valentić N, Ušćumlić G. Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides. in Journal of Molecular Structure. 2017;1129:271-282.
doi:10.1016/j.molstruc.2016.09.086 .

Banjac, Nebojša, Božić, Bojan, Lađarević, Jelena, Vitnik, Vesna, Vitnik, Željko, Valentić, Nataša, Ušćumlić, Gordana, "Experimental and theoretical study on the structure-property relationship of novel 1-aryl-3-methylsuccinimides" in Journal of Molecular Structure, 1129 (2017):271-282,
https://doi.org/10.1016/j.molstruc.2016.09.086 . .

TY  - JOUR
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Božić, Bojan
AU  - Valentić, Nataša
AU  - Dilber, Sanda P.
AU  - Mijin, Dušan
AU  - Ušćumlić, Gordana
PY  - 2017
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/3746
AB  - In this paper, spectroscopic and quantum mechanical investigation of nine 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes was performed, and obtained density functional theory (DFT) results were compared with experimental data. The structural and spectroscopic properties of azo-2-pyridone dyes were studied by DFT using B3LYP, CAM-B3LYP, and M06-2X methods with a 6-311++G(d,p) basis set. Comparison of results reveals that the scaled theoretical vibrational frequencies of azo dyes are in good agreement with experimental data. The time-dependent DFT calculated and experimental ultraviolet-visible (UV-vis) absorption spectra are also in good agreement. The effect of electron-donating -OCH3 and electron-withdrawing -NO2 groups on the structural parameters, vibrational frequencies, UV-vis absorption, and natural bond orbital (NBO) atomic charges were thoroughly analysed. Vibrational, UV-vis, and NBO analyses confirm that investigated dyes exist in the hydrazo tautomeric form in the solid state and ethanol solution. These analyses signify the occurrence of intramolecular charge transfer in these azo-pyridone dyes.
PB  - Wiley, Hoboken
T2  - Coloration Technology
T1  - Experimental and theoretical insight into the electronic properties of 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes
EP  - 233
IS  - 3
SP  - 223
VL  - 133
DO  - 10.1111/cote.12271
ER  - 

@article{
author = "Vitnik, Vesna and Vitnik, Željko and Božić, Bojan and Valentić, Nataša and Dilber, Sanda P. and Mijin, Dušan and Ušćumlić, Gordana",
year = "2017",
abstract = "In this paper, spectroscopic and quantum mechanical investigation of nine 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes was performed, and obtained density functional theory (DFT) results were compared with experimental data. The structural and spectroscopic properties of azo-2-pyridone dyes were studied by DFT using B3LYP, CAM-B3LYP, and M06-2X methods with a 6-311++G(d,p) basis set. Comparison of results reveals that the scaled theoretical vibrational frequencies of azo dyes are in good agreement with experimental data. The time-dependent DFT calculated and experimental ultraviolet-visible (UV-vis) absorption spectra are also in good agreement. The effect of electron-donating -OCH3 and electron-withdrawing -NO2 groups on the structural parameters, vibrational frequencies, UV-vis absorption, and natural bond orbital (NBO) atomic charges were thoroughly analysed. Vibrational, UV-vis, and NBO analyses confirm that investigated dyes exist in the hydrazo tautomeric form in the solid state and ethanol solution. These analyses signify the occurrence of intramolecular charge transfer in these azo-pyridone dyes.",
publisher = "Wiley, Hoboken",
journal = "Coloration Technology",
title = "Experimental and theoretical insight into the electronic properties of 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes",
pages = "233-223",
number = "3",
volume = "133",
doi = "10.1111/cote.12271"
}

Vitnik, V., Vitnik, Ž., Božić, B., Valentić, N., Dilber, S. P., Mijin, D.,& Ušćumlić, G.. (2017). Experimental and theoretical insight into the electronic properties of 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes. in Coloration Technology
Wiley, Hoboken., 133(3), 223-233.
https://doi.org/10.1111/cote.12271

Vitnik V, Vitnik Ž, Božić B, Valentić N, Dilber SP, Mijin D, Ušćumlić G. Experimental and theoretical insight into the electronic properties of 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes. in Coloration Technology. 2017;133(3):223-233.
doi:10.1111/cote.12271 .

Vitnik, Vesna, Vitnik, Željko, Božić, Bojan, Valentić, Nataša, Dilber, Sanda P., Mijin, Dušan, Ušćumlić, Gordana, "Experimental and theoretical insight into the electronic properties of 4-aryl-5-arylazo-3-cyano-6-hydroxy-2-pyridone dyes" in Coloration Technology, 133, no. 3 (2017):223-233,
https://doi.org/10.1111/cote.12271 . .

TY  - JOUR
AU  - Lazić, Anita
AU  - Trišović, Nemanja
AU  - Radovanović, Lidija
AU  - Rogan, Jelena
AU  - Poleti, Dejan
AU  - Vitnik, Željko
AU  - Vitnik, Vesna
AU  - Ušćumlić, Gordana
PY  - 2017
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/3698
AB  - A series of cycloalkane-5-spirohydantoins bearing a halogeno substituted benzyl group (X = Cl and Br) in position 3 has been synthesized and their structures (1-6) have been determined by a single crystal X-ray diffraction method. These compounds have multiple functional groups, which allow greater competition and/ or cooperation among the different intermolecular interactions in the formation of their crystal structures. The molecules are linked together by paired N-H... O hydrogen bonds in R22(8) rings, while the CH. O interactions lead to their further association into double chains. The contribution of the cycloalkyl ring depends on its conformational flexibility and the multiple C-H donor implications. In the case of compounds 1-4 bearing the cyclopentyl or the cyclohexyl ring, halogen bonding (X...O) interactions give rise to a supramolecular pseudo-hexagonal network. In addition, the C-H... X interactions with a higher degree of multifurcation at the halogen acceptor have an important role in the formation of the crystal structure. Regarding compounds 5 and 6 with the cycloheptane ring, the X. O interaction is absent, and along with the C-H. X interactions, these compounds realize an alternative crystal structure with an emphasis on the X. p interactions. The lattice energies of all these crystal structures, as well as the intermolecular pair energies, have been calculated using PIXEL and further partitioned into coulombic, dispersive, polarization and repulsive factors. The crystal structures have also been subjected to Hirshfeld surface analysis which reveals that approximately 75% of the close contacts correspond to relatively weak interactions. The application of both concepts has provided a new insight into the relationship between the molecular interactions and crystal structures of the hydantoin derivatives.
PB  - Royal Society of Chemistry
T2  - CrystEngComm
T1  - Towards understanding intermolecular interactions in hydantoin derivatives: the case of cycloalkane-5-spirohydantoins tethered with a halogenated benzyl moiety
EP  - 483
IS  - 3
SP  - 469
VL  - 19
DO  - 10.1039/c6ce02210c
ER  - 

@article{
author = "Lazić, Anita and Trišović, Nemanja and Radovanović, Lidija and Rogan, Jelena and Poleti, Dejan and Vitnik, Željko and Vitnik, Vesna and Ušćumlić, Gordana",
year = "2017",
abstract = "A series of cycloalkane-5-spirohydantoins bearing a halogeno substituted benzyl group (X = Cl and Br) in position 3 has been synthesized and their structures (1-6) have been determined by a single crystal X-ray diffraction method. These compounds have multiple functional groups, which allow greater competition and/ or cooperation among the different intermolecular interactions in the formation of their crystal structures. The molecules are linked together by paired N-H... O hydrogen bonds in R22(8) rings, while the CH. O interactions lead to their further association into double chains. The contribution of the cycloalkyl ring depends on its conformational flexibility and the multiple C-H donor implications. In the case of compounds 1-4 bearing the cyclopentyl or the cyclohexyl ring, halogen bonding (X...O) interactions give rise to a supramolecular pseudo-hexagonal network. In addition, the C-H... X interactions with a higher degree of multifurcation at the halogen acceptor have an important role in the formation of the crystal structure. Regarding compounds 5 and 6 with the cycloheptane ring, the X. O interaction is absent, and along with the C-H. X interactions, these compounds realize an alternative crystal structure with an emphasis on the X. p interactions. The lattice energies of all these crystal structures, as well as the intermolecular pair energies, have been calculated using PIXEL and further partitioned into coulombic, dispersive, polarization and repulsive factors. The crystal structures have also been subjected to Hirshfeld surface analysis which reveals that approximately 75% of the close contacts correspond to relatively weak interactions. The application of both concepts has provided a new insight into the relationship between the molecular interactions and crystal structures of the hydantoin derivatives.",
publisher = "Royal Society of Chemistry",
journal = "CrystEngComm",
title = "Towards understanding intermolecular interactions in hydantoin derivatives: the case of cycloalkane-5-spirohydantoins tethered with a halogenated benzyl moiety",
pages = "483-469",
number = "3",
volume = "19",
doi = "10.1039/c6ce02210c"
}

Lazić, A., Trišović, N., Radovanović, L., Rogan, J., Poleti, D., Vitnik, Ž., Vitnik, V.,& Ušćumlić, G.. (2017). Towards understanding intermolecular interactions in hydantoin derivatives: the case of cycloalkane-5-spirohydantoins tethered with a halogenated benzyl moiety. in CrystEngComm
Royal Society of Chemistry., 19(3), 469-483.
https://doi.org/10.1039/c6ce02210c

Lazić A, Trišović N, Radovanović L, Rogan J, Poleti D, Vitnik Ž, Vitnik V, Ušćumlić G. Towards understanding intermolecular interactions in hydantoin derivatives: the case of cycloalkane-5-spirohydantoins tethered with a halogenated benzyl moiety. in CrystEngComm. 2017;19(3):469-483.
doi:10.1039/c6ce02210c .

Lazić, Anita, Trišović, Nemanja, Radovanović, Lidija, Rogan, Jelena, Poleti, Dejan, Vitnik, Željko, Vitnik, Vesna, Ušćumlić, Gordana, "Towards understanding intermolecular interactions in hydantoin derivatives: the case of cycloalkane-5-spirohydantoins tethered with a halogenated benzyl moiety" in CrystEngComm, 19, no. 3 (2017):469-483,
https://doi.org/10.1039/c6ce02210c . .

TY  - JOUR
AU  - Arsovski, Violeta M
AU  - Božić, Bojan
AU  - Lađarević, Jelena
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Petrović, Slobodan
AU  - Ušćumlić, Gordana
AU  - Mijin, Dušan
PY  - 2015
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/3149
AB  - To complement a previous UV study, we present a quantitative evaluation of substituent effects on spectroscopic data (H-1 and C-13 NMR chemical shifts as well as FT-IR absorption frequency) applied to N, N'-bisarylmalonamides, using simple and extended Hammett equations as well as the Swain-Lupton equation. Furthermore, the DFT CAM-B3LYP/6-311+G(d,p) method was applied to study the impact of different solvents on the geometry of the molecules and their spectral data. Additionally, experimental data are correlated with theoretical results; excellent linear dependence was obtained. The overall results presented in this paper show that N, N'-bisarylmalonamides are prominent candidates for model molecules.
PB  - Springer, New York
T2  - Journal of Molecular Modeling
T1  - Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II)
IS  - 9
VL  - 21
DO  - 10.1007/s00894-015-2777-z
ER  - 

@article{
author = "Arsovski, Violeta M and Božić, Bojan and Lađarević, Jelena and Vitnik, Vesna and Vitnik, Željko and Petrović, Slobodan and Ušćumlić, Gordana and Mijin, Dušan",
year = "2015",
abstract = "To complement a previous UV study, we present a quantitative evaluation of substituent effects on spectroscopic data (H-1 and C-13 NMR chemical shifts as well as FT-IR absorption frequency) applied to N, N'-bisarylmalonamides, using simple and extended Hammett equations as well as the Swain-Lupton equation. Furthermore, the DFT CAM-B3LYP/6-311+G(d,p) method was applied to study the impact of different solvents on the geometry of the molecules and their spectral data. Additionally, experimental data are correlated with theoretical results; excellent linear dependence was obtained. The overall results presented in this paper show that N, N'-bisarylmalonamides are prominent candidates for model molecules.",
publisher = "Springer, New York",
journal = "Journal of Molecular Modeling",
title = "Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II)",
number = "9",
volume = "21",
doi = "10.1007/s00894-015-2777-z"
}

Arsovski, V. M., Božić, B., Lađarević, J., Vitnik, V., Vitnik, Ž., Petrović, S., Ušćumlić, G.,& Mijin, D.. (2015). Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II). in Journal of Molecular Modeling
Springer, New York., 21(9).
https://doi.org/10.1007/s00894-015-2777-z

Arsovski VM, Božić B, Lađarević J, Vitnik V, Vitnik Ž, Petrović S, Ušćumlić G, Mijin D. Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II). in Journal of Molecular Modeling. 2015;21(9).
doi:10.1007/s00894-015-2777-z .

Arsovski, Violeta M, Božić, Bojan, Lađarević, Jelena, Vitnik, Vesna, Vitnik, Željko, Petrović, Slobodan, Ušćumlić, Gordana, Mijin, Dušan, "Computational and spectroscopic data correlation study of N,N '-bisarylmalonamides (Part II)" in Journal of Molecular Modeling, 21, no. 9 (2015),
https://doi.org/10.1007/s00894-015-2777-z . .

TY  - JOUR
AU  - Trišović, Nemanja
AU  - Božić, Bojan
AU  - Lović, Jelena
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Petrović, Slobodan
AU  - Avramov-Ivić, Milka
PY  - 2015
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/2976
AB  - Phenytoin (5,5-diphenylhydantoin), one of the most frequently used anticonvulsant and antiarrhythmic drugs, was examined and determined at bare gold electrode in 0.05 M NaHCO3 using its anodic activity by cyclic voltammetry (CV) and square wave voltammetry (SWV). Gold electrode is highly sensitive to the phenytoin concentration (the investigated level of concentrations is usually found in human serum of patients treated with phenytoin), providing linear relationships for a set of lower concentrations (0.5, 0.6, 0.8, 1.0 mu mol dm(-3)) and for a set of higher concentrations (10, 20, 30, 40, 50 mu mol dm(-3)). The effects of the substituent on the phenyl rings on the electrochemical behavior of two derivatives, 5,5-di(4-chlorophenyl) hydantoin and 5,5-di(4-methylphenyl) hydantoin, were examined by CV. A computational study in correlation with the experimental voltammetric results enabled to propose the oxidation mechanisms: the investigated compounds undergo oxidation involving transfer of 1e(-) and 1 proton by irreversible, diffusion controlled process.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Electrochimica Acta
T1  - Electrochemical characterization of phenytoin and its derivatives on bare gold electrode
EP  - 387
SP  - 378
VL  - 161
DO  - 10.1016/j.electacta.2015.02.114
ER  - 

@article{
author = "Trišović, Nemanja and Božić, Bojan and Lović, Jelena and Vitnik, Vesna and Vitnik, Željko and Petrović, Slobodan and Avramov-Ivić, Milka",
year = "2015",
abstract = "Phenytoin (5,5-diphenylhydantoin), one of the most frequently used anticonvulsant and antiarrhythmic drugs, was examined and determined at bare gold electrode in 0.05 M NaHCO3 using its anodic activity by cyclic voltammetry (CV) and square wave voltammetry (SWV). Gold electrode is highly sensitive to the phenytoin concentration (the investigated level of concentrations is usually found in human serum of patients treated with phenytoin), providing linear relationships for a set of lower concentrations (0.5, 0.6, 0.8, 1.0 mu mol dm(-3)) and for a set of higher concentrations (10, 20, 30, 40, 50 mu mol dm(-3)). The effects of the substituent on the phenyl rings on the electrochemical behavior of two derivatives, 5,5-di(4-chlorophenyl) hydantoin and 5,5-di(4-methylphenyl) hydantoin, were examined by CV. A computational study in correlation with the experimental voltammetric results enabled to propose the oxidation mechanisms: the investigated compounds undergo oxidation involving transfer of 1e(-) and 1 proton by irreversible, diffusion controlled process.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Electrochimica Acta",
title = "Electrochemical characterization of phenytoin and its derivatives on bare gold electrode",
pages = "387-378",
volume = "161",
doi = "10.1016/j.electacta.2015.02.114"
}

Trišović, N., Božić, B., Lović, J., Vitnik, V., Vitnik, Ž., Petrović, S.,& Avramov-Ivić, M.. (2015). Electrochemical characterization of phenytoin and its derivatives on bare gold electrode. in Electrochimica Acta
Pergamon-Elsevier Science Ltd, Oxford., 161, 378-387.
https://doi.org/10.1016/j.electacta.2015.02.114

Trišović N, Božić B, Lović J, Vitnik V, Vitnik Ž, Petrović S, Avramov-Ivić M. Electrochemical characterization of phenytoin and its derivatives on bare gold electrode. in Electrochimica Acta. 2015;161:378-387.
doi:10.1016/j.electacta.2015.02.114 .

Trišović, Nemanja, Božić, Bojan, Lović, Jelena, Vitnik, Vesna, Vitnik, Željko, Petrović, Slobodan, Avramov-Ivić, Milka, "Electrochemical characterization of phenytoin and its derivatives on bare gold electrode" in Electrochimica Acta, 161 (2015):378-387,
https://doi.org/10.1016/j.electacta.2015.02.114 . .

TY  - JOUR
AU  - Hmuda, Sleem F.
AU  - Trišović, Nemanja
AU  - Rogan, Jelena
AU  - Poleti, Dejan
AU  - Vitnik, Željko
AU  - Vitnik, Vesna
AU  - Valentić, Nataša
AU  - Božić, Biljana
AU  - Ušćumlić, Gordana
PY  - 2014
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/2862
AB  - Two new series of hydantoin derivatives, 3-(4-substituted benzyl)-5,5-diphenyl- and 3-(4-substituted benzyl)-5-ethyl-5-phenylhydantoins, were synthesized and their antiproliferative activity was tested against human colon cancer HCT-116 and breast cancer MDA-MB-231 cell lines. The presence of different substituents on both hydantoin and benzyl moieties changed the antiproliferative activity of the investigated hydantoins, whereby most of the compounds showed superior antiproliferative activity against MDA-MB-231 than against the HCT-116 cell line. The structure of three compounds was studied by single-crystal X-ray diffraction. The general structural characteristic is the presence of N-H center dot center dot center dot O hydrogen bonds in crystal packings. The molecular geometry and bonding features of the investigated hydantoins in the ground states were calculated using the density functional method. The relationship between structure and antiproliferative activity was discussed. The data presented in this investigation afford guidelines for the preparation of new hydantoin derivatives with greater antiproliferative activity.
PB  - Springer Wien, Wien
T2  - Monatshefte Fur Chemie
T1  - New derivatives of hydantoin as potential antiproliferative agents: biological and structural characterization in combination with quantum chemical calculations
EP  - 833
IS  - 5
SP  - 821
VL  - 145
DO  - 10.1007/s00706-013-1149-6
ER  - 

@article{
author = "Hmuda, Sleem F. and Trišović, Nemanja and Rogan, Jelena and Poleti, Dejan and Vitnik, Željko and Vitnik, Vesna and Valentić, Nataša and Božić, Biljana and Ušćumlić, Gordana",
year = "2014",
abstract = "Two new series of hydantoin derivatives, 3-(4-substituted benzyl)-5,5-diphenyl- and 3-(4-substituted benzyl)-5-ethyl-5-phenylhydantoins, were synthesized and their antiproliferative activity was tested against human colon cancer HCT-116 and breast cancer MDA-MB-231 cell lines. The presence of different substituents on both hydantoin and benzyl moieties changed the antiproliferative activity of the investigated hydantoins, whereby most of the compounds showed superior antiproliferative activity against MDA-MB-231 than against the HCT-116 cell line. The structure of three compounds was studied by single-crystal X-ray diffraction. The general structural characteristic is the presence of N-H center dot center dot center dot O hydrogen bonds in crystal packings. The molecular geometry and bonding features of the investigated hydantoins in the ground states were calculated using the density functional method. The relationship between structure and antiproliferative activity was discussed. The data presented in this investigation afford guidelines for the preparation of new hydantoin derivatives with greater antiproliferative activity.",
publisher = "Springer Wien, Wien",
journal = "Monatshefte Fur Chemie",
title = "New derivatives of hydantoin as potential antiproliferative agents: biological and structural characterization in combination with quantum chemical calculations",
pages = "833-821",
number = "5",
volume = "145",
doi = "10.1007/s00706-013-1149-6"
}

Hmuda, S. F., Trišović, N., Rogan, J., Poleti, D., Vitnik, Ž., Vitnik, V., Valentić, N., Božić, B.,& Ušćumlić, G.. (2014). New derivatives of hydantoin as potential antiproliferative agents: biological and structural characterization in combination with quantum chemical calculations. in Monatshefte Fur Chemie
Springer Wien, Wien., 145(5), 821-833.
https://doi.org/10.1007/s00706-013-1149-6

Hmuda SF, Trišović N, Rogan J, Poleti D, Vitnik Ž, Vitnik V, Valentić N, Božić B, Ušćumlić G. New derivatives of hydantoin as potential antiproliferative agents: biological and structural characterization in combination with quantum chemical calculations. in Monatshefte Fur Chemie. 2014;145(5):821-833.
doi:10.1007/s00706-013-1149-6 .

Hmuda, Sleem F., Trišović, Nemanja, Rogan, Jelena, Poleti, Dejan, Vitnik, Željko, Vitnik, Vesna, Valentić, Nataša, Božić, Biljana, Ušćumlić, Gordana, "New derivatives of hydantoin as potential antiproliferative agents: biological and structural characterization in combination with quantum chemical calculations" in Monatshefte Fur Chemie, 145, no. 5 (2014):821-833,
https://doi.org/10.1007/s00706-013-1149-6 . .

TY  - JOUR
AU  - Mirković, Jelena
AU  - Rogan, Jelena
AU  - Poleti, Dejan
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Ušćumlić, Gordana
AU  - Mijin, Dušan
PY  - 2014
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/2768
AB  - In this work, a combined experimental and theoretical study on the structures of methoxy substituted 5-phenylazo-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridones has been reported. The dyes under the investigation have been thoroughly characterized. X-ray single-crystal analysis shows that 5-(4-methoxyphenylazo)-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridone crystallizes in the hydrazone form. Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of the investigated dyes have been performed using density functional theory. The optimized geometrical parameters obtained by density functional theory calculations are in good conformity with the single-crystal data. The fundamental vibrational wavenumbers, as well as their intensities have been calculated and a good agreement between observed and scaled calculated wavenumbers has been achieved. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. Vibrational, nuclear magnetic resonance and natural bond orbital analysis confirm that the prepared dyes exist in the hydrazone tautomeric form in the solid state and dimethyl sulfoxide solution.
PB  - Elsevier Sci Ltd, Oxford
T2  - Dyes and Pigments
T1  - On the structures of 5-(4-, 3-and 2-methoxyphenylazo)-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridone: An experimental and theoretical study
EP  - 168
SP  - 160
VL  - 104
DO  - 10.1016/j.dyepig.2014.01.007
ER  - 

@article{
author = "Mirković, Jelena and Rogan, Jelena and Poleti, Dejan and Vitnik, Vesna and Vitnik, Željko and Ušćumlić, Gordana and Mijin, Dušan",
year = "2014",
abstract = "In this work, a combined experimental and theoretical study on the structures of methoxy substituted 5-phenylazo-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridones has been reported. The dyes under the investigation have been thoroughly characterized. X-ray single-crystal analysis shows that 5-(4-methoxyphenylazo)-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridone crystallizes in the hydrazone form. Quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of the investigated dyes have been performed using density functional theory. The optimized geometrical parameters obtained by density functional theory calculations are in good conformity with the single-crystal data. The fundamental vibrational wavenumbers, as well as their intensities have been calculated and a good agreement between observed and scaled calculated wavenumbers has been achieved. Stability of the molecule arising from hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. Vibrational, nuclear magnetic resonance and natural bond orbital analysis confirm that the prepared dyes exist in the hydrazone tautomeric form in the solid state and dimethyl sulfoxide solution.",
publisher = "Elsevier Sci Ltd, Oxford",
journal = "Dyes and Pigments",
title = "On the structures of 5-(4-, 3-and 2-methoxyphenylazo)-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridone: An experimental and theoretical study",
pages = "168-160",
volume = "104",
doi = "10.1016/j.dyepig.2014.01.007"
}

Mirković, J., Rogan, J., Poleti, D., Vitnik, V., Vitnik, Ž., Ušćumlić, G.,& Mijin, D.. (2014). On the structures of 5-(4-, 3-and 2-methoxyphenylazo)-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridone: An experimental and theoretical study. in Dyes and Pigments
Elsevier Sci Ltd, Oxford., 104, 160-168.
https://doi.org/10.1016/j.dyepig.2014.01.007

Mirković J, Rogan J, Poleti D, Vitnik V, Vitnik Ž, Ušćumlić G, Mijin D. On the structures of 5-(4-, 3-and 2-methoxyphenylazo)-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridone: An experimental and theoretical study. in Dyes and Pigments. 2014;104:160-168.
doi:10.1016/j.dyepig.2014.01.007 .

Mirković, Jelena, Rogan, Jelena, Poleti, Dejan, Vitnik, Vesna, Vitnik, Željko, Ušćumlić, Gordana, Mijin, Dušan, "On the structures of 5-(4-, 3-and 2-methoxyphenylazo)-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridone: An experimental and theoretical study" in Dyes and Pigments, 104 (2014):160-168,
https://doi.org/10.1016/j.dyepig.2014.01.007 . .

TY  - JOUR
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Banjac, Nebojša
AU  - Valentić, Nataša
AU  - Ušćumlić, Gordana
AU  - Juranić, Ivan
PY  - 2014
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/2792
AB  - This study represents an integrated approach towards understanding the vibrational, electronic, NMR, and structural aspects, and reactivity of 1-(4-chloro-phenyl)-3-phenyl-succinimide (CPPS). A detailed interpretation of the FT-IR, UV and NMR spectra were reported. The equilibrium geometry, bonding features, and harmonic vibrational frequencies have been investigated with the help of density functional theory (DFT) B3LYP method using 6-31G(d,p) and 6-311++G(d,p) basis set. The scaled theoretical wave-number showed very good agreement with the experimental values. The H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge-Invariant Atomic Orbital (GIAO) method. Stability of the molecule, arising from hyperconjugative interactions and charge delocalization, has been analyzed using Natural Bond Orbital (NBO) analysis. The results show that ED in the sigma* and pi* antibonding orbitals and second order delocalization energies E(2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. UV-Vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were calculated by Time-Dependent (TD-DFT) approach. To estimate chemical reactivity of the molecule, the molecular electrostatic potential (MEP) surface map is calculated for the optimized geometry of the molecule.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
T1  - Quntum mechanical and spectroscopic (FT-IR, C-13, H-1 NMR and UV) investigations of potent antiepileptic drug 1-(4-chloro-phenyl)-3-phenyl-succinimide
EP  - 53
SP  - 42
VL  - 117
DO  - 10.1016/j.saa.2013.07.099
ER  - 

@article{
author = "Vitnik, Vesna and Vitnik, Željko and Banjac, Nebojša and Valentić, Nataša and Ušćumlić, Gordana and Juranić, Ivan",
year = "2014",
abstract = "This study represents an integrated approach towards understanding the vibrational, electronic, NMR, and structural aspects, and reactivity of 1-(4-chloro-phenyl)-3-phenyl-succinimide (CPPS). A detailed interpretation of the FT-IR, UV and NMR spectra were reported. The equilibrium geometry, bonding features, and harmonic vibrational frequencies have been investigated with the help of density functional theory (DFT) B3LYP method using 6-31G(d,p) and 6-311++G(d,p) basis set. The scaled theoretical wave-number showed very good agreement with the experimental values. The H-1 and C-13 nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge-Invariant Atomic Orbital (GIAO) method. Stability of the molecule, arising from hyperconjugative interactions and charge delocalization, has been analyzed using Natural Bond Orbital (NBO) analysis. The results show that ED in the sigma* and pi* antibonding orbitals and second order delocalization energies E(2) confirm the occurrence of intramolecular charge transfer (ICT) within the molecule. UV-Vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were calculated by Time-Dependent (TD-DFT) approach. To estimate chemical reactivity of the molecule, the molecular electrostatic potential (MEP) surface map is calculated for the optimized geometry of the molecule.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy",
title = "Quntum mechanical and spectroscopic (FT-IR, C-13, H-1 NMR and UV) investigations of potent antiepileptic drug 1-(4-chloro-phenyl)-3-phenyl-succinimide",
pages = "53-42",
volume = "117",
doi = "10.1016/j.saa.2013.07.099"
}

Vitnik, V., Vitnik, Ž., Banjac, N., Valentić, N., Ušćumlić, G.,& Juranić, I.. (2014). Quntum mechanical and spectroscopic (FT-IR, C-13, H-1 NMR and UV) investigations of potent antiepileptic drug 1-(4-chloro-phenyl)-3-phenyl-succinimide. in Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Pergamon-Elsevier Science Ltd, Oxford., 117, 42-53.
https://doi.org/10.1016/j.saa.2013.07.099

Vitnik V, Vitnik Ž, Banjac N, Valentić N, Ušćumlić G, Juranić I. Quntum mechanical and spectroscopic (FT-IR, C-13, H-1 NMR and UV) investigations of potent antiepileptic drug 1-(4-chloro-phenyl)-3-phenyl-succinimide. in Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy. 2014;117:42-53.
doi:10.1016/j.saa.2013.07.099 .

Vitnik, Vesna, Vitnik, Željko, Banjac, Nebojša, Valentić, Nataša, Ušćumlić, Gordana, Juranić, Ivan, "Quntum mechanical and spectroscopic (FT-IR, C-13, H-1 NMR and UV) investigations of potent antiepileptic drug 1-(4-chloro-phenyl)-3-phenyl-succinimide" in Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy, 117 (2014):42-53,
https://doi.org/10.1016/j.saa.2013.07.099 . .

TY  - JOUR
AU  - Arsovski, Violeta M
AU  - Božić, Bojan
AU  - Lađarević, Jelena
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Fabian, Walter M F
AU  - Petrović, Slobodan
AU  - Mijin, Dušan
PY  - 2014
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/2649
AB  - The UV absorption spectra of ten N,N'-bisarylmalonamides have been recorded in the range 200-400 nm in a set of selected solvents. The solute-solvent interactions have been analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The effects of substituents on the absorption spectra have been interpreted by correlating absorption frequencies with Hammett substituent constants. Furthermore, the experimental findings have been interpreted using the DFT CAM-B3LYP/6-311+G(d,p) method. Electronic energies have been calculated using the same method in combination with the implicit solvation model (conductor-like polarizable continuum model, CPCM) as well as with the explicit addition of two molecules of solvent.
PB  - Springer, New York
T2  - Journal of Molecular Modeling
T1  - Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects
IS  - 8
VL  - 20
DO  - 10.1007/s00894-014-2384-4
ER  - 

@article{
author = "Arsovski, Violeta M and Božić, Bojan and Lađarević, Jelena and Vitnik, Vesna and Vitnik, Željko and Fabian, Walter M F and Petrović, Slobodan and Mijin, Dušan",
year = "2014",
abstract = "The UV absorption spectra of ten N,N'-bisarylmalonamides have been recorded in the range 200-400 nm in a set of selected solvents. The solute-solvent interactions have been analyzed on the basis of the linear solvation energy relationship (LSER) concept proposed by Kamlet and Taft. The effects of substituents on the absorption spectra have been interpreted by correlating absorption frequencies with Hammett substituent constants. Furthermore, the experimental findings have been interpreted using the DFT CAM-B3LYP/6-311+G(d,p) method. Electronic energies have been calculated using the same method in combination with the implicit solvation model (conductor-like polarizable continuum model, CPCM) as well as with the explicit addition of two molecules of solvent.",
publisher = "Springer, New York",
journal = "Journal of Molecular Modeling",
title = "Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects",
number = "8",
volume = "20",
doi = "10.1007/s00894-014-2384-4"
}

Arsovski, V. M., Božić, B., Lađarević, J., Vitnik, V., Vitnik, Ž., Fabian, W. M. F., Petrović, S.,& Mijin, D.. (2014). Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects. in Journal of Molecular Modeling
Springer, New York., 20(8).
https://doi.org/10.1007/s00894-014-2384-4

Arsovski VM, Božić B, Lađarević J, Vitnik V, Vitnik Ž, Fabian WMF, Petrović S, Mijin D. Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects. in Journal of Molecular Modeling. 2014;20(8).
doi:10.1007/s00894-014-2384-4 .

Arsovski, Violeta M, Božić, Bojan, Lađarević, Jelena, Vitnik, Vesna, Vitnik, Željko, Fabian, Walter M F, Petrović, Slobodan, Mijin, Dušan, "Spectroscopic and quantum mechanical investigation of N,N '-bisarylmalonamides: solvent and structural effects" in Journal of Molecular Modeling, 20, no. 8 (2014),
https://doi.org/10.1007/s00894-014-2384-4 . .

TY  - JOUR
AU  - Banjac, Nebojša
AU  - Trišović, Nemanja
AU  - Vitnik, Željko
AU  - Vitnik, Vesna
AU  - Valentić, Nataša
AU  - Ušćumlić, Gordana
AU  - Juranić, Ivan
PY  - 2013
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/2458
AB  - Two series of 1-aryl-3-phenyl- and 1-aryl-3,3-diphenylpyrrolidine-2,5-diones were synthesized and their solvatochromic properties were studied in a set of 15 solvents of different polarity. The effect of specific and non-specific solvent-solute interactions on the position of their absorption bands was evaluated by using the solvent parameter sets of Kamlet and Taft. The interpretation of the effect of different substituent patterns on the solvatochromic properties of the investigated compounds was based on quantum chemical calculations performed by the density functional theory (DFT)/CAM-B3LYP method using the 6-311G(d,p) basis set. The theoretical absorption frequencies show very good agreement with the experimental values. The energy gaps between the HOMO and LUMO orbitals were also analyzed. It is demonstrated that different substituents change the conjugation effect and further determine the pathways of intramolecular charge transfer.
PB  - Springer Wien, Wien
T2  - Monatshefte Fur Chemie
T1  - Solvatochromic and quantum chemical investigations of newly synthesized succinimides: substituent effect on intramolecular charge transfer
EP  - 1535
IS  - 10
SP  - 1525
VL  - 144
DO  - 10.1007/s00706-013-1052-1
ER  - 

@article{
author = "Banjac, Nebojša and Trišović, Nemanja and Vitnik, Željko and Vitnik, Vesna and Valentić, Nataša and Ušćumlić, Gordana and Juranić, Ivan",
year = "2013",
abstract = "Two series of 1-aryl-3-phenyl- and 1-aryl-3,3-diphenylpyrrolidine-2,5-diones were synthesized and their solvatochromic properties were studied in a set of 15 solvents of different polarity. The effect of specific and non-specific solvent-solute interactions on the position of their absorption bands was evaluated by using the solvent parameter sets of Kamlet and Taft. The interpretation of the effect of different substituent patterns on the solvatochromic properties of the investigated compounds was based on quantum chemical calculations performed by the density functional theory (DFT)/CAM-B3LYP method using the 6-311G(d,p) basis set. The theoretical absorption frequencies show very good agreement with the experimental values. The energy gaps between the HOMO and LUMO orbitals were also analyzed. It is demonstrated that different substituents change the conjugation effect and further determine the pathways of intramolecular charge transfer.",
publisher = "Springer Wien, Wien",
journal = "Monatshefte Fur Chemie",
title = "Solvatochromic and quantum chemical investigations of newly synthesized succinimides: substituent effect on intramolecular charge transfer",
pages = "1535-1525",
number = "10",
volume = "144",
doi = "10.1007/s00706-013-1052-1"
}

Banjac, N., Trišović, N., Vitnik, Ž., Vitnik, V., Valentić, N., Ušćumlić, G.,& Juranić, I.. (2013). Solvatochromic and quantum chemical investigations of newly synthesized succinimides: substituent effect on intramolecular charge transfer. in Monatshefte Fur Chemie
Springer Wien, Wien., 144(10), 1525-1535.
https://doi.org/10.1007/s00706-013-1052-1

Banjac N, Trišović N, Vitnik Ž, Vitnik V, Valentić N, Ušćumlić G, Juranić I. Solvatochromic and quantum chemical investigations of newly synthesized succinimides: substituent effect on intramolecular charge transfer. in Monatshefte Fur Chemie. 2013;144(10):1525-1535.
doi:10.1007/s00706-013-1052-1 .

Banjac, Nebojša, Trišović, Nemanja, Vitnik, Željko, Vitnik, Vesna, Valentić, Nataša, Ušćumlić, Gordana, Juranić, Ivan, "Solvatochromic and quantum chemical investigations of newly synthesized succinimides: substituent effect on intramolecular charge transfer" in Monatshefte Fur Chemie, 144, no. 10 (2013):1525-1535,
https://doi.org/10.1007/s00706-013-1052-1 . .

TY  - JOUR
AU  - Alimmari, Adel S.
AU  - Mijin, Dušan
AU  - Vukicević, Radovan
AU  - Božić, Bojan
AU  - Valentić, Nataša
AU  - Vitnik, Vesna
AU  - Vitnik, Željko
AU  - Ušćumlić, Gordana
PY  - 2012
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/2152
AB  - Background: A series of some novel arylazo pyridone dyes was synthesized from the corresponding diazonium salt and 6-hydroxy-4-phenyl-3-cyano-2-pyridone using a classical reaction for the synthesis of the azo compounds. Results: The structure of the dyes was confirmed by UV-vis, FT-IR, H-1 NMR and C-13 NMR spectroscopic techniques and elemental analysis. The solvatochromic behavior of the dyes was evaluated with respect to their visible absorption properties in various solvents. Conclusions: The azo-hydrazone tautomeric equilibration was found to depend on the substituents as well as on the solvent. The geometry data of the investigated dyes were obtained using DFT quantum-chemical calculations. The obtained calculational results are in very good agreement with the experimental data.
PB  - Springeropen, London
T2  - Chemistry Central Journal
T1  - Synthesis, structure and solvatochromic properties of some novel 5-arylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridone dyes
VL  - 6
DO  - 10.1186/1752-153X-6-71
ER  - 

@article{
author = "Alimmari, Adel S. and Mijin, Dušan and Vukicević, Radovan and Božić, Bojan and Valentić, Nataša and Vitnik, Vesna and Vitnik, Željko and Ušćumlić, Gordana",
year = "2012",
abstract = "Background: A series of some novel arylazo pyridone dyes was synthesized from the corresponding diazonium salt and 6-hydroxy-4-phenyl-3-cyano-2-pyridone using a classical reaction for the synthesis of the azo compounds. Results: The structure of the dyes was confirmed by UV-vis, FT-IR, H-1 NMR and C-13 NMR spectroscopic techniques and elemental analysis. The solvatochromic behavior of the dyes was evaluated with respect to their visible absorption properties in various solvents. Conclusions: The azo-hydrazone tautomeric equilibration was found to depend on the substituents as well as on the solvent. The geometry data of the investigated dyes were obtained using DFT quantum-chemical calculations. The obtained calculational results are in very good agreement with the experimental data.",
publisher = "Springeropen, London",
journal = "Chemistry Central Journal",
title = "Synthesis, structure and solvatochromic properties of some novel 5-arylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridone dyes",
volume = "6",
doi = "10.1186/1752-153X-6-71"
}

Alimmari, A. S., Mijin, D., Vukicević, R., Božić, B., Valentić, N., Vitnik, V., Vitnik, Ž.,& Ušćumlić, G.. (2012). Synthesis, structure and solvatochromic properties of some novel 5-arylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridone dyes. in Chemistry Central Journal
Springeropen, London., 6.
https://doi.org/10.1186/1752-153X-6-71

Alimmari AS, Mijin D, Vukicević R, Božić B, Valentić N, Vitnik V, Vitnik Ž, Ušćumlić G. Synthesis, structure and solvatochromic properties of some novel 5-arylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridone dyes. in Chemistry Central Journal. 2012;6.
doi:10.1186/1752-153X-6-71 .

Alimmari, Adel S., Mijin, Dušan, Vukicević, Radovan, Božić, Bojan, Valentić, Nataša, Vitnik, Vesna, Vitnik, Željko, Ušćumlić, Gordana, "Synthesis, structure and solvatochromic properties of some novel 5-arylazo-6-hydroxy-4-phenyl-3-cyano-2-pyridone dyes" in Chemistry Central Journal, 6 (2012),
https://doi.org/10.1186/1752-153X-6-71 . .

TY  - JOUR
AU  - Valentić, Nataša
AU  - Vitnik, Željko
AU  - Mijin, Dušan
AU  - Ušćumlić, Gordana
AU  - Todorović, Nina
AU  - Juranić, Ivan
PY  - 2009
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/1532
AB  - The C-13 NMR chemical shifts of the C2 carbon atom in the heteroaromatic nuclei of seventeen 5-(3- and 4-substituted arylazo)-4,6-dimethyl-3-cyano-2-pyridones were determined in deuterated DMSO solution. For quantitative assessment of the substituent effects on the C-13 NMR chemical shifts simple and extended Hammett equations and Swain-Lupton equation were used. The mode of transmission of substituent effects have been discussed in a relation to the geometry of investigated molecules. The geometry data were obtained using semiempirical MNDO-PM6 energy calculations. The observed C-13 NMR substituent chemical shifts were correlated with literature C-13 NMR data for the corresponding 3- and 4-substituted- 2',6'-dimethylazobenzenes and 3- and 4-substituted azobenzenes. A good linear dependence obtained in this way, provided a basis to discuss the influence of the ortho-methyl groups on the degree of coplanarity of azobenzene and pyridone systems, and on the efficiency of transmission of electronic substituent effect from one ring to the other one.
PB  - Arkat Usa Inc, Gainesville
T2  - Arkivoc
T1  - Linear Free Energy Relationships of the C-13 NMR chemical shifts in 5-(3-and 4-substituted arylazo)-4,6-dimethyl-3-cyano-2-pyridones
EP  - 240
SP  - 227
DO  - 10.3998/ark.5550190.0010.d20
ER  - 

@article{
author = "Valentić, Nataša and Vitnik, Željko and Mijin, Dušan and Ušćumlić, Gordana and Todorović, Nina and Juranić, Ivan",
year = "2009",
abstract = "The C-13 NMR chemical shifts of the C2 carbon atom in the heteroaromatic nuclei of seventeen 5-(3- and 4-substituted arylazo)-4,6-dimethyl-3-cyano-2-pyridones were determined in deuterated DMSO solution. For quantitative assessment of the substituent effects on the C-13 NMR chemical shifts simple and extended Hammett equations and Swain-Lupton equation were used. The mode of transmission of substituent effects have been discussed in a relation to the geometry of investigated molecules. The geometry data were obtained using semiempirical MNDO-PM6 energy calculations. The observed C-13 NMR substituent chemical shifts were correlated with literature C-13 NMR data for the corresponding 3- and 4-substituted- 2',6'-dimethylazobenzenes and 3- and 4-substituted azobenzenes. A good linear dependence obtained in this way, provided a basis to discuss the influence of the ortho-methyl groups on the degree of coplanarity of azobenzene and pyridone systems, and on the efficiency of transmission of electronic substituent effect from one ring to the other one.",
publisher = "Arkat Usa Inc, Gainesville",
journal = "Arkivoc",
title = "Linear Free Energy Relationships of the C-13 NMR chemical shifts in 5-(3-and 4-substituted arylazo)-4,6-dimethyl-3-cyano-2-pyridones",
pages = "240-227",
doi = "10.3998/ark.5550190.0010.d20"
}

Valentić, N., Vitnik, Ž., Mijin, D., Ušćumlić, G., Todorović, N.,& Juranić, I.. (2009). Linear Free Energy Relationships of the C-13 NMR chemical shifts in 5-(3-and 4-substituted arylazo)-4,6-dimethyl-3-cyano-2-pyridones. in Arkivoc
Arkat Usa Inc, Gainesville., 227-240.
https://doi.org/10.3998/ark.5550190.0010.d20

Valentić N, Vitnik Ž, Mijin D, Ušćumlić G, Todorović N, Juranić I. Linear Free Energy Relationships of the C-13 NMR chemical shifts in 5-(3-and 4-substituted arylazo)-4,6-dimethyl-3-cyano-2-pyridones. in Arkivoc. 2009;:227-240.
doi:10.3998/ark.5550190.0010.d20 .

Valentić, Nataša, Vitnik, Željko, Mijin, Dušan, Ušćumlić, Gordana, Todorović, Nina, Juranić, Ivan, "Linear Free Energy Relationships of the C-13 NMR chemical shifts in 5-(3-and 4-substituted arylazo)-4,6-dimethyl-3-cyano-2-pyridones" in Arkivoc (2009):227-240,
https://doi.org/10.3998/ark.5550190.0010.d20 . .

TY  - JOUR
AU  - Jovanović, Bratislav Ž.
AU  - Marinković, Aleksandar
AU  - Vitnik, Željko
AU  - Juranić, Ivan
PY  - 2007
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/1114
AB  - The rate constants for the reaction of twenty-two N-(substituted phenylmethylene)- m- and -p-aminobenzoic acids with diazodiphenylmethane were determined in absolute ethanol at 30 °C. The effects of substituents on the reactivity of the investigated compounds were interpreted by correlation of the rate constants with LFER equations. The results of quantum mechanical calculations of the molecular structure together with experimental results gave a better insight into the effects of structure on the transmission of electronic effects of the substituents. New σ constants for substituted benzylideneamino group were calculated.
AB  - Konstante brzina reakcija između dvadeset dve N-(supstituisane fenilmetilen)-m- i -p-aminobenzoeve kiseline i diazodifenilmetana određene su u apsolutnom etanolu na 30 °C. Efekti supstituenata na reaktivnost ispitivanih jedinjenja su interpretirani korelacijom reakcionih konstanti pomoću LFER jednačina. Rezultati kvantno-mehaničkih računanja molekulske strukture zajedno sa eksperimentalnim rezultatima omogućili su bolje razumevanje uticaja strukture na prenos elektronskih efekata supstituenata. Izračunate su nove σ konstante za supstituisane benzilidenamino grupe.
PB  - Serbian Chemical Society, Belgrade
T2  - Journal of the Serbian Chemical Society
T1  - Substituent and structural effects on the kinetics of the reaction of N-(substituted phenylmethylene)-m- and -p-aminobenzoic acids with diazodiphenylmethane
T1  - Efekti supstituenata i strukture na kinetiku reakcije N-(supstituisanih)-m- i -p-aminobenzoevih kiselina sa diazodifenilmetanom
EP  - 1200
IS  - 12
SP  - 1191
VL  - 72
UR  - https://hdl.handle.net/21.15107/rcub_technorep_1114
ER  - 

@article{
author = "Jovanović, Bratislav Ž. and Marinković, Aleksandar and Vitnik, Željko and Juranić, Ivan",
year = "2007",
abstract = "The rate constants for the reaction of twenty-two N-(substituted phenylmethylene)- m- and -p-aminobenzoic acids with diazodiphenylmethane were determined in absolute ethanol at 30 °C. The effects of substituents on the reactivity of the investigated compounds were interpreted by correlation of the rate constants with LFER equations. The results of quantum mechanical calculations of the molecular structure together with experimental results gave a better insight into the effects of structure on the transmission of electronic effects of the substituents. New σ constants for substituted benzylideneamino group were calculated., Konstante brzina reakcija između dvadeset dve N-(supstituisane fenilmetilen)-m- i -p-aminobenzoeve kiseline i diazodifenilmetana određene su u apsolutnom etanolu na 30 °C. Efekti supstituenata na reaktivnost ispitivanih jedinjenja su interpretirani korelacijom reakcionih konstanti pomoću LFER jednačina. Rezultati kvantno-mehaničkih računanja molekulske strukture zajedno sa eksperimentalnim rezultatima omogućili su bolje razumevanje uticaja strukture na prenos elektronskih efekata supstituenata. Izračunate su nove σ konstante za supstituisane benzilidenamino grupe.",
publisher = "Serbian Chemical Society, Belgrade",
journal = "Journal of the Serbian Chemical Society",
title = "Substituent and structural effects on the kinetics of the reaction of N-(substituted phenylmethylene)-m- and -p-aminobenzoic acids with diazodiphenylmethane, Efekti supstituenata i strukture na kinetiku reakcije N-(supstituisanih)-m- i -p-aminobenzoevih kiselina sa diazodifenilmetanom",
pages = "1200-1191",
number = "12",
volume = "72",
url = "https://hdl.handle.net/21.15107/rcub_technorep_1114"
}

Jovanović, B. Ž., Marinković, A., Vitnik, Ž.,& Juranić, I.. (2007). Substituent and structural effects on the kinetics of the reaction of N-(substituted phenylmethylene)-m- and -p-aminobenzoic acids with diazodiphenylmethane. in Journal of the Serbian Chemical Society
Serbian Chemical Society, Belgrade., 72(12), 1191-1200.
https://hdl.handle.net/21.15107/rcub_technorep_1114

Jovanović BŽ, Marinković A, Vitnik Ž, Juranić I. Substituent and structural effects on the kinetics of the reaction of N-(substituted phenylmethylene)-m- and -p-aminobenzoic acids with diazodiphenylmethane. in Journal of the Serbian Chemical Society. 2007;72(12):1191-1200.
https://hdl.handle.net/21.15107/rcub_technorep_1114 .

Jovanović, Bratislav Ž., Marinković, Aleksandar, Vitnik, Željko, Juranić, Ivan, "Substituent and structural effects on the kinetics of the reaction of N-(substituted phenylmethylene)-m- and -p-aminobenzoic acids with diazodiphenylmethane" in Journal of the Serbian Chemical Society, 72, no. 12 (2007):1191-1200,
https://hdl.handle.net/21.15107/rcub_technorep_1114 .

TY  - JOUR
AU  - Valentić, Nataša
AU  - Vitnik, Željko
AU  - Kozhushkov, Sergei I.
AU  - de Meijere, Armin
AU  - Ušćumlić, Gordana
AU  - Juranić, Ivan
PY  - 2005
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/823
AB  - Linear free energy relationships (LFER) were applied to the H-1 and C-13 NMR chemical shifts (delta(N), N=H-1 and C-13, respectively) in the unsaturated backbone of cross-conjugated trienes 3-methylene-2-substituted-1,4-pentadienes. The NMR data were correlated using five different LFER models, based on the mono, the dual and the triple substituent parameter (MSP, DSP and TSP, respectively) treatment. The simple and extended Hammett equations, and the three postulated unconventional LFER models obtained by adaptation of the later, were used. The geometry data, which are needed in Karplus-type and McConnell-type analysis, were obtained using semi-empirical MNDO-PM3 calculations. In correlating the data the TSP approach was more successful than the MSP and DSP approaches. The fact that the calculated molecular geometries allow accurate prediction of the NMR data confirms the validity of unconventional LFER models used. These results suggest the s-cis conformation of the cross-conjugated triene as the preferred one. Postulated unconventional DSP and TSP equations enable the assessment of electronic substituent effects in the presence of other interfering influences.
PB  - Elsevier Science Bv, Amsterdam
T2  - Journal of Molecular Structure
T1  - Linear free energy relationships of the H-1 and C-13 NMR chemical shifts of 3-methylene-2-substituted-1,4-pentadienes
EP  - 908
SP  - 901
VL  - 744
DO  - 10.1016/j.molstruc.2004.12.014
ER  - 

@article{
author = "Valentić, Nataša and Vitnik, Željko and Kozhushkov, Sergei I. and de Meijere, Armin and Ušćumlić, Gordana and Juranić, Ivan",
year = "2005",
abstract = "Linear free energy relationships (LFER) were applied to the H-1 and C-13 NMR chemical shifts (delta(N), N=H-1 and C-13, respectively) in the unsaturated backbone of cross-conjugated trienes 3-methylene-2-substituted-1,4-pentadienes. The NMR data were correlated using five different LFER models, based on the mono, the dual and the triple substituent parameter (MSP, DSP and TSP, respectively) treatment. The simple and extended Hammett equations, and the three postulated unconventional LFER models obtained by adaptation of the later, were used. The geometry data, which are needed in Karplus-type and McConnell-type analysis, were obtained using semi-empirical MNDO-PM3 calculations. In correlating the data the TSP approach was more successful than the MSP and DSP approaches. The fact that the calculated molecular geometries allow accurate prediction of the NMR data confirms the validity of unconventional LFER models used. These results suggest the s-cis conformation of the cross-conjugated triene as the preferred one. Postulated unconventional DSP and TSP equations enable the assessment of electronic substituent effects in the presence of other interfering influences.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Molecular Structure",
title = "Linear free energy relationships of the H-1 and C-13 NMR chemical shifts of 3-methylene-2-substituted-1,4-pentadienes",
pages = "908-901",
volume = "744",
doi = "10.1016/j.molstruc.2004.12.014"
}

Valentić, N., Vitnik, Ž., Kozhushkov, S. I., de Meijere, A., Ušćumlić, G.,& Juranić, I.. (2005). Linear free energy relationships of the H-1 and C-13 NMR chemical shifts of 3-methylene-2-substituted-1,4-pentadienes. in Journal of Molecular Structure
Elsevier Science Bv, Amsterdam., 744, 901-908.
https://doi.org/10.1016/j.molstruc.2004.12.014

Valentić N, Vitnik Ž, Kozhushkov SI, de Meijere A, Ušćumlić G, Juranić I. Linear free energy relationships of the H-1 and C-13 NMR chemical shifts of 3-methylene-2-substituted-1,4-pentadienes. in Journal of Molecular Structure. 2005;744:901-908.
doi:10.1016/j.molstruc.2004.12.014 .

Valentić, Nataša, Vitnik, Željko, Kozhushkov, Sergei I., de Meijere, Armin, Ušćumlić, Gordana, Juranić, Ivan, "Linear free energy relationships of the H-1 and C-13 NMR chemical shifts of 3-methylene-2-substituted-1,4-pentadienes" in Journal of Molecular Structure, 744 (2005):901-908,
https://doi.org/10.1016/j.molstruc.2004.12.014 . .

TY  - JOUR
AU  - Valentić, Nataša
AU  - Vitnik, Željko
AU  - Kozhushkov, Sergei I.
AU  - de Majere, Armin
AU  - Ušćumlić, Gordana
AU  - Juranić, Ivan
PY  - 2003
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/574
AB  - The principles of linear free energy relationships were applied to the 13C substituent chemical shifts (SCS) of the carbon atoms in the unsaturated chain of 3-methylene-4-substituted-1,4-pentadienes. Correlations of the SCS with the substituent parameters of Swain and Lupton provide a mutually consistent picture of the electronic effects in these compounds. The pattern of the electronic effects can be fully rationalized by a model based on the direct transmission of substituent effects through-space (direct through-space field effects), and via conjugative interactions (resonance effects), or by substituent-induced polarization of the ¶-system in the unsaturated chain (¶-polarization effect). Semi-empirical MNDO-PM3 calculations suggest the s-cis conformation of 3-methylene-4-substituted-1,4-pentadienes as the one with minimal heat of formation.
AB  - Na 13C supstituentska hemijska pomeranja (SHP) ugljenikovih atoma u nezasićenom lancu 3-metilen-4-supstituisanih-1,4-pentadiena su primenjeni principi linearne korelacije slobodne energije. Korelacije SHP sa supstituentskim parametrima Swain-a i Lupton-a pružaju usaglašenu sliku elektronskih efekata u ovim jedinjenjima. Koncept elektronskih efekata može u potpunosti biti objašnjen modelom koji se zasniva na direktnom prenošenju efekata supstituenata kroz prostor (direktni efekti polja kroz prostor) i preko konjugacionih interakcija (rezonancioni efekti), ili putem supstituentom izazvane polarizacije ¶-sistema u nezasićenom lancu (efekti ¶-polarizacije). MNDO-PM3 semiempirijska izračunavanja upućuju na s-cis konformaciju 3-metilen-4-supstituisanih-1,4-pentadiena kao konformaciju sa minimalnom energijom obrazovanja.
PB  - Serbian Chemical Society, Belgrade
T2  - Journal of the Serbian Chemical Society
T1  - Effect of substituents on the 13C-NMR chemical shifts of 3-methylene-4-substituted-1, 4-pentadienes - Part I
T1  - Efekti supstituenata na 13C-NMR hemijska pomeranja 3-metilen-4-supstituisanih-1,4-pentadiena - deo I
EP  - 76
IS  - 2
SP  - 67
VL  - 68
UR  - https://hdl.handle.net/21.15107/rcub_technorep_574
ER  - 

@article{
author = "Valentić, Nataša and Vitnik, Željko and Kozhushkov, Sergei I. and de Majere, Armin and Ušćumlić, Gordana and Juranić, Ivan",
year = "2003",
abstract = "The principles of linear free energy relationships were applied to the 13C substituent chemical shifts (SCS) of the carbon atoms in the unsaturated chain of 3-methylene-4-substituted-1,4-pentadienes. Correlations of the SCS with the substituent parameters of Swain and Lupton provide a mutually consistent picture of the electronic effects in these compounds. The pattern of the electronic effects can be fully rationalized by a model based on the direct transmission of substituent effects through-space (direct through-space field effects), and via conjugative interactions (resonance effects), or by substituent-induced polarization of the ¶-system in the unsaturated chain (¶-polarization effect). Semi-empirical MNDO-PM3 calculations suggest the s-cis conformation of 3-methylene-4-substituted-1,4-pentadienes as the one with minimal heat of formation., Na 13C supstituentska hemijska pomeranja (SHP) ugljenikovih atoma u nezasićenom lancu 3-metilen-4-supstituisanih-1,4-pentadiena su primenjeni principi linearne korelacije slobodne energije. Korelacije SHP sa supstituentskim parametrima Swain-a i Lupton-a pružaju usaglašenu sliku elektronskih efekata u ovim jedinjenjima. Koncept elektronskih efekata može u potpunosti biti objašnjen modelom koji se zasniva na direktnom prenošenju efekata supstituenata kroz prostor (direktni efekti polja kroz prostor) i preko konjugacionih interakcija (rezonancioni efekti), ili putem supstituentom izazvane polarizacije ¶-sistema u nezasićenom lancu (efekti ¶-polarizacije). MNDO-PM3 semiempirijska izračunavanja upućuju na s-cis konformaciju 3-metilen-4-supstituisanih-1,4-pentadiena kao konformaciju sa minimalnom energijom obrazovanja.",
publisher = "Serbian Chemical Society, Belgrade",
journal = "Journal of the Serbian Chemical Society",
title = "Effect of substituents on the 13C-NMR chemical shifts of 3-methylene-4-substituted-1, 4-pentadienes - Part I, Efekti supstituenata na 13C-NMR hemijska pomeranja 3-metilen-4-supstituisanih-1,4-pentadiena - deo I",
pages = "76-67",
number = "2",
volume = "68",
url = "https://hdl.handle.net/21.15107/rcub_technorep_574"
}

Valentić, N., Vitnik, Ž., Kozhushkov, S. I., de Majere, A., Ušćumlić, G.,& Juranić, I.. (2003). Effect of substituents on the 13C-NMR chemical shifts of 3-methylene-4-substituted-1, 4-pentadienes - Part I. in Journal of the Serbian Chemical Society
Serbian Chemical Society, Belgrade., 68(2), 67-76.
https://hdl.handle.net/21.15107/rcub_technorep_574

Valentić N, Vitnik Ž, Kozhushkov SI, de Majere A, Ušćumlić G, Juranić I. Effect of substituents on the 13C-NMR chemical shifts of 3-methylene-4-substituted-1, 4-pentadienes - Part I. in Journal of the Serbian Chemical Society. 2003;68(2):67-76.
https://hdl.handle.net/21.15107/rcub_technorep_574 .

Valentić, Nataša, Vitnik, Željko, Kozhushkov, Sergei I., de Majere, Armin, Ušćumlić, Gordana, Juranić, Ivan, "Effect of substituents on the 13C-NMR chemical shifts of 3-methylene-4-substituted-1, 4-pentadienes - Part I" in Journal of the Serbian Chemical Society, 68, no. 2 (2003):67-76,
https://hdl.handle.net/21.15107/rcub_technorep_574 .