TY  - DATA
AU  - Ajaj, Ismail A.
AU  - Markovski, Jasmina
AU  - Rančić, Milica
AU  - Mijin, Dušan
AU  - Milčić, Miloš K.
AU  - Jovanović, Maja
AU  - Marinković, Aleksandar
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3421
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy
T1  - Supplementary data for article: Ajaj, I.; Markovski, J.; Rančić, M.; Mijin, D.; Milčić, M.; Jovanović, M.; Marinković, A. Solvent and Structural Effects in Tautomeric 2(6)-Hydroxy-4-Methyl-6(2)-Oxo-1-(Substituted Phenyl)-1,2(1,6)-Dihydropyridine-3-Carbonitriles: UV, NMR and Quantum Chemical Study. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2015, 150, 575–585. https://doi.org/10.1016/j.saa.2015.05.055
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3421
ER  - 

@misc{
author = "Ajaj, Ismail A. and Markovski, Jasmina and Rančić, Milica and Mijin, Dušan and Milčić, Miloš K. and Jovanović, Maja and Marinković, Aleksandar",
year = "2015",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy",
title = "Supplementary data for article: Ajaj, I.; Markovski, J.; Rančić, M.; Mijin, D.; Milčić, M.; Jovanović, M.; Marinković, A. Solvent and Structural Effects in Tautomeric 2(6)-Hydroxy-4-Methyl-6(2)-Oxo-1-(Substituted Phenyl)-1,2(1,6)-Dihydropyridine-3-Carbonitriles: UV, NMR and Quantum Chemical Study. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2015, 150, 575–585. https://doi.org/10.1016/j.saa.2015.05.055",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3421"
}

Ajaj, I. A., Markovski, J., Rančić, M., Mijin, D., Milčić, M. K., Jovanović, M.,& Marinković, A.. (2015). Supplementary data for article: Ajaj, I.; Markovski, J.; Rančić, M.; Mijin, D.; Milčić, M.; Jovanović, M.; Marinković, A. Solvent and Structural Effects in Tautomeric 2(6)-Hydroxy-4-Methyl-6(2)-Oxo-1-(Substituted Phenyl)-1,2(1,6)-Dihydropyridine-3-Carbonitriles: UV, NMR and Quantum Chemical Study. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2015, 150, 575–585. https://doi.org/10.1016/j.saa.2015.05.055. in Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy
Pergamon-Elsevier Science Ltd, Oxford..
https://hdl.handle.net/21.15107/rcub_cherry_3421

Ajaj IA, Markovski J, Rančić M, Mijin D, Milčić MK, Jovanović M, Marinković A. Supplementary data for article: Ajaj, I.; Markovski, J.; Rančić, M.; Mijin, D.; Milčić, M.; Jovanović, M.; Marinković, A. Solvent and Structural Effects in Tautomeric 2(6)-Hydroxy-4-Methyl-6(2)-Oxo-1-(Substituted Phenyl)-1,2(1,6)-Dihydropyridine-3-Carbonitriles: UV, NMR and Quantum Chemical Study. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2015, 150, 575–585. https://doi.org/10.1016/j.saa.2015.05.055. in Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy. 2015;.
https://hdl.handle.net/21.15107/rcub_cherry_3421 .

Ajaj, Ismail A., Markovski, Jasmina, Rančić, Milica, Mijin, Dušan, Milčić, Miloš K., Jovanović, Maja, Marinković, Aleksandar, "Supplementary data for article: Ajaj, I.; Markovski, J.; Rančić, M.; Mijin, D.; Milčić, M.; Jovanović, M.; Marinković, A. Solvent and Structural Effects in Tautomeric 2(6)-Hydroxy-4-Methyl-6(2)-Oxo-1-(Substituted Phenyl)-1,2(1,6)-Dihydropyridine-3-Carbonitriles: UV, NMR and Quantum Chemical Study. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2015, 150, 575–585. https://doi.org/10.1016/j.saa.2015.05.055" in Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy (2015),
https://hdl.handle.net/21.15107/rcub_cherry_3421 .

TY  - JOUR
AU  - Ajaj, Ismail A.
AU  - Markovski, Jasmina
AU  - Rančić, Milica
AU  - Mijin, Dušan
AU  - Milčić, Miloš K.
AU  - Jovanović, Maja
AU  - Marinković, Aleksandar
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1971
AB  - The state of the tautomeric equilibria of 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles, 2-PY/6-PY, was evaluated using experimental and theoretical methodology. The experimental data were interpreted with the aid of time-dependent density functional (TD-DFT) method. Electron charge density was obtained by the use of Quantum Theory of Atoms in Molecules, i.e. Bader's analysis. Linear solvation energy relationships (LSER) rationalized solvent influence on tautomeric equilibrium. Linear free energy relationships (LFERs) were applied to the substituent-induced NMR chemical shifts (SCS) using SSP (single substituent parameter) and DSP (dual substituent parameter) model. Theoretical calculations and obtained correlations gave insight into the influence of molecular conformation on the transmission of substituent electronic effects, as well as on different solvent solute interactions, and the state of tautomeric equilibrium.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy
T1  - Solvent and structural effects in tautomeric 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles: UV, NMR and quantum chemical study
VL  - 150
SP  - 575
EP  - 585
DO  - 10.1016/j.saa.2015.05.055
ER  - 

@article{
author = "Ajaj, Ismail A. and Markovski, Jasmina and Rančić, Milica and Mijin, Dušan and Milčić, Miloš K. and Jovanović, Maja and Marinković, Aleksandar",
year = "2015",
abstract = "The state of the tautomeric equilibria of 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles, 2-PY/6-PY, was evaluated using experimental and theoretical methodology. The experimental data were interpreted with the aid of time-dependent density functional (TD-DFT) method. Electron charge density was obtained by the use of Quantum Theory of Atoms in Molecules, i.e. Bader's analysis. Linear solvation energy relationships (LSER) rationalized solvent influence on tautomeric equilibrium. Linear free energy relationships (LFERs) were applied to the substituent-induced NMR chemical shifts (SCS) using SSP (single substituent parameter) and DSP (dual substituent parameter) model. Theoretical calculations and obtained correlations gave insight into the influence of molecular conformation on the transmission of substituent electronic effects, as well as on different solvent solute interactions, and the state of tautomeric equilibrium.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy",
title = "Solvent and structural effects in tautomeric 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles: UV, NMR and quantum chemical study",
volume = "150",
pages = "575-585",
doi = "10.1016/j.saa.2015.05.055"
}

Ajaj, I. A., Markovski, J., Rančić, M., Mijin, D., Milčić, M. K., Jovanović, M.,& Marinković, A.. (2015). Solvent and structural effects in tautomeric 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles: UV, NMR and quantum chemical study. in Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy
Pergamon-Elsevier Science Ltd, Oxford., 150, 575-585.
https://doi.org/10.1016/j.saa.2015.05.055

Ajaj IA, Markovski J, Rančić M, Mijin D, Milčić MK, Jovanović M, Marinković A. Solvent and structural effects in tautomeric 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles: UV, NMR and quantum chemical study. in Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy. 2015;150:575-585.
doi:10.1016/j.saa.2015.05.055 .

Ajaj, Ismail A., Markovski, Jasmina, Rančić, Milica, Mijin, Dušan, Milčić, Miloš K., Jovanović, Maja, Marinković, Aleksandar, "Solvent and structural effects in tautomeric 2(6)-hydroxy-4-methyl-6(2)-oxo-1-(substituted phenyl)-1,2(1,6)-dihydropyridine-3-carbonitriles: UV, NMR and quantum chemical study" in Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy, 150 (2015):575-585,
https://doi.org/10.1016/j.saa.2015.05.055 . .

TY  - JOUR
AU  - Ajaj, Ismail A.
AU  - Markovski, Jasmina
AU  - Marković, Jelena
AU  - Jovanović, Maja
AU  - Milčić, Miloš K.
AU  - Assaleh, Fathi
AU  - Marinković, Aleksandar
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1817
AB  - The tautomeric equilibria between 2-pyridone and 2-hydroxypyridine forms of methoxy, chloro, and nitro derivatives of 3-cyano-4-(2-, 3-, and 4-substituted phenyl)-6-phenyl-2(1H)-pyridones were evaluated from UV/Vis spectral data. Linear solvation energy relationships of Kamlet-Taft and Catalan-rationalized solvent have influence on tautomeric equilibria. Transmission of substituent effect was analyzed by the Hammett equation. Quantum chemical calculations were performed by density functional theory (B3LYP). The experimental data were interpreted with the aid of time-dependent density functional method. Electron density distribution was analyzed by Bader's analysis. It was found that substituents of different electronic properties change the extent of conjugation, and affect intramolecular charge transfer character. Theoretical calculations and experimental results gave insight into the influence of the molecular conformation on the transmission of substituent effects, as well as on contribution of different solvent-solute interactions.
PB  - Springer/Plenum Publishers, New York
T2  - Structural Chemistry
T1  - Solvent and structural effects in tautomeric 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)-pyridones: experimental and quantum chemical study
VL  - 25
IS  - 4
SP  - 1257
EP  - 1270
DO  - 10.1007/s11224-014-0401-y
ER  - 

@article{
author = "Ajaj, Ismail A. and Markovski, Jasmina and Marković, Jelena and Jovanović, Maja and Milčić, Miloš K. and Assaleh, Fathi and Marinković, Aleksandar",
year = "2014",
abstract = "The tautomeric equilibria between 2-pyridone and 2-hydroxypyridine forms of methoxy, chloro, and nitro derivatives of 3-cyano-4-(2-, 3-, and 4-substituted phenyl)-6-phenyl-2(1H)-pyridones were evaluated from UV/Vis spectral data. Linear solvation energy relationships of Kamlet-Taft and Catalan-rationalized solvent have influence on tautomeric equilibria. Transmission of substituent effect was analyzed by the Hammett equation. Quantum chemical calculations were performed by density functional theory (B3LYP). The experimental data were interpreted with the aid of time-dependent density functional method. Electron density distribution was analyzed by Bader's analysis. It was found that substituents of different electronic properties change the extent of conjugation, and affect intramolecular charge transfer character. Theoretical calculations and experimental results gave insight into the influence of the molecular conformation on the transmission of substituent effects, as well as on contribution of different solvent-solute interactions.",
publisher = "Springer/Plenum Publishers, New York",
journal = "Structural Chemistry",
title = "Solvent and structural effects in tautomeric 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)-pyridones: experimental and quantum chemical study",
volume = "25",
number = "4",
pages = "1257-1270",
doi = "10.1007/s11224-014-0401-y"
}

Ajaj, I. A., Markovski, J., Marković, J., Jovanović, M., Milčić, M. K., Assaleh, F.,& Marinković, A.. (2014). Solvent and structural effects in tautomeric 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)-pyridones: experimental and quantum chemical study. in Structural Chemistry
Springer/Plenum Publishers, New York., 25(4), 1257-1270.
https://doi.org/10.1007/s11224-014-0401-y

Ajaj IA, Markovski J, Marković J, Jovanović M, Milčić MK, Assaleh F, Marinković A. Solvent and structural effects in tautomeric 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)-pyridones: experimental and quantum chemical study. in Structural Chemistry. 2014;25(4):1257-1270.
doi:10.1007/s11224-014-0401-y .

Ajaj, Ismail A., Markovski, Jasmina, Marković, Jelena, Jovanović, Maja, Milčić, Miloš K., Assaleh, Fathi, Marinković, Aleksandar, "Solvent and structural effects in tautomeric 3-cyano-4-(substituted phenyl)-6-phenyl-2(1H)-pyridones: experimental and quantum chemical study" in Structural Chemistry, 25, no. 4 (2014):1257-1270,
https://doi.org/10.1007/s11224-014-0401-y . .

TY  - DATA
AU  - Ajaj, Ismail A.
AU  - Mijin, Dušan
AU  - Maslak, Veselin
AU  - Brković, Danijela
AU  - Milčić, Miloš K.
AU  - Todorović, Nina
AU  - Marinković, Aleksandar
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3467
PB  - Springer Wien, Wien
T2  - Monatshefte Fur Chemie
T1  - Supplementary data for article: Ajaj, I. A.; Mijin, D.; Maslak, V.; Brkovic, D.; Milčić, M. K.; Todorović, N.; Marinković, A. A Simple and Convenient Synthesis of Tautomeric (6 or 2)-Hydroxy-4-Methyl-(2 or 6)-Oxo-1-(Substituted Phenyl)-(1,2 or 1,6)-Dihydropyridine-3-Carbonitriles. Monatshefte Fur Chemie 2013, 144 (5), 665–675. https://doi.org/10.1007/s00706-012-0911-5
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3467
ER  - 

@misc{
author = "Ajaj, Ismail A. and Mijin, Dušan and Maslak, Veselin and Brković, Danijela and Milčić, Miloš K. and Todorović, Nina and Marinković, Aleksandar",
year = "2013",
publisher = "Springer Wien, Wien",
journal = "Monatshefte Fur Chemie",
title = "Supplementary data for article: Ajaj, I. A.; Mijin, D.; Maslak, V.; Brkovic, D.; Milčić, M. K.; Todorović, N.; Marinković, A. A Simple and Convenient Synthesis of Tautomeric (6 or 2)-Hydroxy-4-Methyl-(2 or 6)-Oxo-1-(Substituted Phenyl)-(1,2 or 1,6)-Dihydropyridine-3-Carbonitriles. Monatshefte Fur Chemie 2013, 144 (5), 665–675. https://doi.org/10.1007/s00706-012-0911-5",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3467"
}

Ajaj, I. A., Mijin, D., Maslak, V., Brković, D., Milčić, M. K., Todorović, N.,& Marinković, A.. (2013). Supplementary data for article: Ajaj, I. A.; Mijin, D.; Maslak, V.; Brkovic, D.; Milčić, M. K.; Todorović, N.; Marinković, A. A Simple and Convenient Synthesis of Tautomeric (6 or 2)-Hydroxy-4-Methyl-(2 or 6)-Oxo-1-(Substituted Phenyl)-(1,2 or 1,6)-Dihydropyridine-3-Carbonitriles. Monatshefte Fur Chemie 2013, 144 (5), 665–675. https://doi.org/10.1007/s00706-012-0911-5. in Monatshefte Fur Chemie
Springer Wien, Wien..
https://hdl.handle.net/21.15107/rcub_cherry_3467

Ajaj IA, Mijin D, Maslak V, Brković D, Milčić MK, Todorović N, Marinković A. Supplementary data for article: Ajaj, I. A.; Mijin, D.; Maslak, V.; Brkovic, D.; Milčić, M. K.; Todorović, N.; Marinković, A. A Simple and Convenient Synthesis of Tautomeric (6 or 2)-Hydroxy-4-Methyl-(2 or 6)-Oxo-1-(Substituted Phenyl)-(1,2 or 1,6)-Dihydropyridine-3-Carbonitriles. Monatshefte Fur Chemie 2013, 144 (5), 665–675. https://doi.org/10.1007/s00706-012-0911-5. in Monatshefte Fur Chemie. 2013;.
https://hdl.handle.net/21.15107/rcub_cherry_3467 .

Ajaj, Ismail A., Mijin, Dušan, Maslak, Veselin, Brković, Danijela, Milčić, Miloš K., Todorović, Nina, Marinković, Aleksandar, "Supplementary data for article: Ajaj, I. A.; Mijin, D.; Maslak, V.; Brkovic, D.; Milčić, M. K.; Todorović, N.; Marinković, A. A Simple and Convenient Synthesis of Tautomeric (6 or 2)-Hydroxy-4-Methyl-(2 or 6)-Oxo-1-(Substituted Phenyl)-(1,2 or 1,6)-Dihydropyridine-3-Carbonitriles. Monatshefte Fur Chemie 2013, 144 (5), 665–675. https://doi.org/10.1007/s00706-012-0911-5" in Monatshefte Fur Chemie (2013),
https://hdl.handle.net/21.15107/rcub_cherry_3467 .

TY  - JOUR
AU  - Ajaj, Ismail A.
AU  - Mijin, Dušan
AU  - Maslak, Veselin
AU  - Brković, Danijela
AU  - Milčić, Miloš K.
AU  - Todorović, Nina
AU  - Marinković, Aleksandar
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1587
AB  - A simple and convenient synthesis of tautomeric (6 or 2)-hydroxy-4-methyl-(2 or 6)-oxo-1-(substituted phenyl)-(1,2 or 1,6)-dihydropyridine-3-carbonitriles from ethyl acetoacetate and 2-cyano-N-(substituted phenyl)ethanamides using microwave-assisted chemistry is presented. The structure of the obtained product was confirmed by the use of FT-IR, NMR, UV, and MS techniques. The presence of tautomeric forms (6-hydroxy-4-methyl-2-oxo-1-(substituted phenyl)-1,2-dihydropyridine-3-carbonitrile and 2-hydroxy-4-methyl-6-oxo-1-(substituted phenyl)-1,6-dihydropyridine-3-carbonitrile) and the state of equilibrium of the obtained product in DMSO-d (6) was studied by H-1 and C-13 NMR spectroscopy, as well as B3LYP/6-311++G(d,p) and GIAO/WP04/aug-cc-pVDZ theoretical calculations.
PB  - Springer Wien, Wien
T2  - Monatshefte Fur Chemie
T1  - A simple and convenient synthesis of tautomeric (6 or 2)-hydroxy-4-methyl-(2 or 6)-oxo-1-(substituted phenyl)-(1,2 or 1,6)-dihydropyridine-3-carbonitriles
VL  - 144
IS  - 5
SP  - 665
EP  - 675
DO  - 10.1007/s00706-012-0911-5
ER  - 

@article{
author = "Ajaj, Ismail A. and Mijin, Dušan and Maslak, Veselin and Brković, Danijela and Milčić, Miloš K. and Todorović, Nina and Marinković, Aleksandar",
year = "2013",
abstract = "A simple and convenient synthesis of tautomeric (6 or 2)-hydroxy-4-methyl-(2 or 6)-oxo-1-(substituted phenyl)-(1,2 or 1,6)-dihydropyridine-3-carbonitriles from ethyl acetoacetate and 2-cyano-N-(substituted phenyl)ethanamides using microwave-assisted chemistry is presented. The structure of the obtained product was confirmed by the use of FT-IR, NMR, UV, and MS techniques. The presence of tautomeric forms (6-hydroxy-4-methyl-2-oxo-1-(substituted phenyl)-1,2-dihydropyridine-3-carbonitrile and 2-hydroxy-4-methyl-6-oxo-1-(substituted phenyl)-1,6-dihydropyridine-3-carbonitrile) and the state of equilibrium of the obtained product in DMSO-d (6) was studied by H-1 and C-13 NMR spectroscopy, as well as B3LYP/6-311++G(d,p) and GIAO/WP04/aug-cc-pVDZ theoretical calculations.",
publisher = "Springer Wien, Wien",
journal = "Monatshefte Fur Chemie",
title = "A simple and convenient synthesis of tautomeric (6 or 2)-hydroxy-4-methyl-(2 or 6)-oxo-1-(substituted phenyl)-(1,2 or 1,6)-dihydropyridine-3-carbonitriles",
volume = "144",
number = "5",
pages = "665-675",
doi = "10.1007/s00706-012-0911-5"
}

Ajaj, I. A., Mijin, D., Maslak, V., Brković, D., Milčić, M. K., Todorović, N.,& Marinković, A.. (2013). A simple and convenient synthesis of tautomeric (6 or 2)-hydroxy-4-methyl-(2 or 6)-oxo-1-(substituted phenyl)-(1,2 or 1,6)-dihydropyridine-3-carbonitriles. in Monatshefte Fur Chemie
Springer Wien, Wien., 144(5), 665-675.
https://doi.org/10.1007/s00706-012-0911-5

Ajaj IA, Mijin D, Maslak V, Brković D, Milčić MK, Todorović N, Marinković A. A simple and convenient synthesis of tautomeric (6 or 2)-hydroxy-4-methyl-(2 or 6)-oxo-1-(substituted phenyl)-(1,2 or 1,6)-dihydropyridine-3-carbonitriles. in Monatshefte Fur Chemie. 2013;144(5):665-675.
doi:10.1007/s00706-012-0911-5 .

Ajaj, Ismail A., Mijin, Dušan, Maslak, Veselin, Brković, Danijela, Milčić, Miloš K., Todorović, Nina, Marinković, Aleksandar, "A simple and convenient synthesis of tautomeric (6 or 2)-hydroxy-4-methyl-(2 or 6)-oxo-1-(substituted phenyl)-(1,2 or 1,6)-dihydropyridine-3-carbonitriles" in Monatshefte Fur Chemie, 144, no. 5 (2013):665-675,
https://doi.org/10.1007/s00706-012-0911-5 . .

TY  - JOUR
AU  - Rančić, Milica
AU  - Trišović, Nemanja P.
AU  - Milčić, Miloš K.
AU  - Ajaj, Ismail A.
AU  - Marinković, Aleksandar
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1404
AB  - The electronic structure of 5-arylidene-2,4-thiazolidinediones has been studied by using experimental and theoretical methodology. The theoretical calculations of the investigated 5-arylidene-2,4-thiazolidinediones have been performed by the use of quantum chemical methods. The calculated C-13 NMR chemical shifts and NBO atomic charges provide an insight into the influence of such a structure on the transmission of electronic substituent effects. Linear free energy relationships (LFERs) have been further applied to their C-13 NMR chemical shifts. The correlation analyses for the substituent-induced chemical shifts (SCS) have been performed with sigma using SSP (single substituent parameter), field (sigma(F)) and resonance (sigma(R)) parameters using DSP (dual substituent parameter), as well as the Yukawa-Tsuno model. The presented correlations account satisfactorily for the polar and resonance substituent effects operative at C-beta. and C-7 carbons, while reverse substituent effect was found for C-alpha. The comparison of correlation results for the investigated molecules with those obtained for seven structurally related styrene series has indicated that specific cross-interaction of phenyl substituent and groups attached at C-alpha carbon causes increased sensitivity of SCS C-beta to the resonance effect with increasing of electron-accepting capabilities of the group present at C-beta.
PB  - Elsevier Science Bv, Amsterdam
T2  - Journal of Molecular Structure
T1  - Experimental and theoretical study of substituent effect on C-13 NMR chemical shifts of 5-arylidene-2,4-thiazolidinediones
VL  - 1049
SP  - 59
EP  - 68
DO  - 10.1016/j.molstruc.2013.06.027
ER  - 

@article{
author = "Rančić, Milica and Trišović, Nemanja P. and Milčić, Miloš K. and Ajaj, Ismail A. and Marinković, Aleksandar",
year = "2013",
abstract = "The electronic structure of 5-arylidene-2,4-thiazolidinediones has been studied by using experimental and theoretical methodology. The theoretical calculations of the investigated 5-arylidene-2,4-thiazolidinediones have been performed by the use of quantum chemical methods. The calculated C-13 NMR chemical shifts and NBO atomic charges provide an insight into the influence of such a structure on the transmission of electronic substituent effects. Linear free energy relationships (LFERs) have been further applied to their C-13 NMR chemical shifts. The correlation analyses for the substituent-induced chemical shifts (SCS) have been performed with sigma using SSP (single substituent parameter), field (sigma(F)) and resonance (sigma(R)) parameters using DSP (dual substituent parameter), as well as the Yukawa-Tsuno model. The presented correlations account satisfactorily for the polar and resonance substituent effects operative at C-beta. and C-7 carbons, while reverse substituent effect was found for C-alpha. The comparison of correlation results for the investigated molecules with those obtained for seven structurally related styrene series has indicated that specific cross-interaction of phenyl substituent and groups attached at C-alpha carbon causes increased sensitivity of SCS C-beta to the resonance effect with increasing of electron-accepting capabilities of the group present at C-beta.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Molecular Structure",
title = "Experimental and theoretical study of substituent effect on C-13 NMR chemical shifts of 5-arylidene-2,4-thiazolidinediones",
volume = "1049",
pages = "59-68",
doi = "10.1016/j.molstruc.2013.06.027"
}

Rančić, M., Trišović, N. P., Milčić, M. K., Ajaj, I. A.,& Marinković, A.. (2013). Experimental and theoretical study of substituent effect on C-13 NMR chemical shifts of 5-arylidene-2,4-thiazolidinediones. in Journal of Molecular Structure
Elsevier Science Bv, Amsterdam., 1049, 59-68.
https://doi.org/10.1016/j.molstruc.2013.06.027

Rančić M, Trišović NP, Milčić MK, Ajaj IA, Marinković A. Experimental and theoretical study of substituent effect on C-13 NMR chemical shifts of 5-arylidene-2,4-thiazolidinediones. in Journal of Molecular Structure. 2013;1049:59-68.
doi:10.1016/j.molstruc.2013.06.027 .

Rančić, Milica, Trišović, Nemanja P., Milčić, Miloš K., Ajaj, Ismail A., Marinković, Aleksandar, "Experimental and theoretical study of substituent effect on C-13 NMR chemical shifts of 5-arylidene-2,4-thiazolidinediones" in Journal of Molecular Structure, 1049 (2013):59-68,
https://doi.org/10.1016/j.molstruc.2013.06.027 . .