TY  - JOUR
AU  - Dostanić, Jasmina
AU  - Mijin, Dušan
AU  - Ušćumlić, Gordana
AU  - Jovanović, Dušan M.
AU  - Zlatar, Matija
AU  - Lončarević, Davor
PY  - 2014
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/2842
AB  - A series of 5-(4-substituted arylazo)-6-hydroxy-4-methyl-3-cyano-2-pyridone dyes was synthesized and the structure of the dyes was confirmed by UV-Vis, FT-IR, H-1 NMR and C-13 NMR spectroscopic techniques. The azo-hydrazone tautomeric equilibrium was found to depend on the substituents as well as on the acidity and basicity of the media. Ionization constant, pK(a), of the dyes was determined by UV-Vis spectroscopy and correlated with the Hammett substituent constants, sigma(p) and sigma(I). The interpretation of the effect of different substituent in phenyl ring of arylazo pyridone dyes on their spectroscopic and structural properties was based on quantum chemical calculations performed by the density functional theory (DET/M06-2X) method. The DFT calculations confirmed the existence of two forms in water solution: hydrazone form in acidic and neutral media and anionic form in basic media. The different contribution of azo and hydrazone canonical forms of anionic form is observed for dyes with electron-donating and dyes with electron-withdrawing groups. The dependence of absorption spectra and determined pK(a) values to the substituent type seems to be mostly due to azo/hydrazone canonical structure ratio in their anionic form.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
T1  - Spectroscopic and quantum chemical investigations of substituent effects on the azo-hydrazone tautomerism and acid-base properties of arylazo pyridone dyes
EP  - 45
SP  - 37
VL  - 123
DO  - 10.1016/j.saa.2013.12.064
ER  - 

@article{
author = "Dostanić, Jasmina and Mijin, Dušan and Ušćumlić, Gordana and Jovanović, Dušan M. and Zlatar, Matija and Lončarević, Davor",
year = "2014",
abstract = "A series of 5-(4-substituted arylazo)-6-hydroxy-4-methyl-3-cyano-2-pyridone dyes was synthesized and the structure of the dyes was confirmed by UV-Vis, FT-IR, H-1 NMR and C-13 NMR spectroscopic techniques. The azo-hydrazone tautomeric equilibrium was found to depend on the substituents as well as on the acidity and basicity of the media. Ionization constant, pK(a), of the dyes was determined by UV-Vis spectroscopy and correlated with the Hammett substituent constants, sigma(p) and sigma(I). The interpretation of the effect of different substituent in phenyl ring of arylazo pyridone dyes on their spectroscopic and structural properties was based on quantum chemical calculations performed by the density functional theory (DET/M06-2X) method. The DFT calculations confirmed the existence of two forms in water solution: hydrazone form in acidic and neutral media and anionic form in basic media. The different contribution of azo and hydrazone canonical forms of anionic form is observed for dyes with electron-donating and dyes with electron-withdrawing groups. The dependence of absorption spectra and determined pK(a) values to the substituent type seems to be mostly due to azo/hydrazone canonical structure ratio in their anionic form.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy",
title = "Spectroscopic and quantum chemical investigations of substituent effects on the azo-hydrazone tautomerism and acid-base properties of arylazo pyridone dyes",
pages = "45-37",
volume = "123",
doi = "10.1016/j.saa.2013.12.064"
}

Dostanić, J., Mijin, D., Ušćumlić, G., Jovanović, D. M., Zlatar, M.,& Lončarević, D.. (2014). Spectroscopic and quantum chemical investigations of substituent effects on the azo-hydrazone tautomerism and acid-base properties of arylazo pyridone dyes. in Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy
Pergamon-Elsevier Science Ltd, Oxford., 123, 37-45.
https://doi.org/10.1016/j.saa.2013.12.064

Dostanić J, Mijin D, Ušćumlić G, Jovanović DM, Zlatar M, Lončarević D. Spectroscopic and quantum chemical investigations of substituent effects on the azo-hydrazone tautomerism and acid-base properties of arylazo pyridone dyes. in Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy. 2014;123:37-45.
doi:10.1016/j.saa.2013.12.064 .

Dostanić, Jasmina, Mijin, Dušan, Ušćumlić, Gordana, Jovanović, Dušan M., Zlatar, Matija, Lončarević, Davor, "Spectroscopic and quantum chemical investigations of substituent effects on the azo-hydrazone tautomerism and acid-base properties of arylazo pyridone dyes" in Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy, 123 (2014):37-45,
https://doi.org/10.1016/j.saa.2013.12.064 . .

TY  - JOUR
AU  - Šumar-Ristović, Maja
AU  - Gruden-Pavlović, Maja
AU  - Zlatar, Matija
AU  - Blagojević, Vladimir A.
AU  - Anđelković, Katarina K.
AU  - Poleti, Dejan
AU  - Minić, Dragica M.
PY  - 2012
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/5696
AB  - A Zn(II) complex with N-benzyloxycarbonylglycinato ligands was studied by non-isothermal methods, in particular Kissinger-Akahira-Sunose's method, and further analysis of these results was performed by Vyazovkin's algorithm and an artificial compensation effect. Density functional theory calculations of thermodynamic quantities were performed, and results obtained by both methods are consistent, thus clarifying the mechanism of this very interesting multi-step degradation.
PB  - Springer Wien, Wien
T2  - Monatshefte Fur Chemie
T1  - Kinetics, mechanism, and DFT calculations of thermal degradation of a Zn(II) complex with N-benzyloxycarbonylglycinato ligands
EP  - 1139
IS  - 8
SP  - 1133
VL  - 143
DO  - 10.1007/s00706-012-0793-6
ER  - 

@article{
author = "Šumar-Ristović, Maja and Gruden-Pavlović, Maja and Zlatar, Matija and Blagojević, Vladimir A. and Anđelković, Katarina K. and Poleti, Dejan and Minić, Dragica M.",
year = "2012",
abstract = "A Zn(II) complex with N-benzyloxycarbonylglycinato ligands was studied by non-isothermal methods, in particular Kissinger-Akahira-Sunose's method, and further analysis of these results was performed by Vyazovkin's algorithm and an artificial compensation effect. Density functional theory calculations of thermodynamic quantities were performed, and results obtained by both methods are consistent, thus clarifying the mechanism of this very interesting multi-step degradation.",
publisher = "Springer Wien, Wien",
journal = "Monatshefte Fur Chemie",
title = "Kinetics, mechanism, and DFT calculations of thermal degradation of a Zn(II) complex with N-benzyloxycarbonylglycinato ligands",
pages = "1139-1133",
number = "8",
volume = "143",
doi = "10.1007/s00706-012-0793-6"
}

Šumar-Ristović, M., Gruden-Pavlović, M., Zlatar, M., Blagojević, V. A., Anđelković, K. K., Poleti, D.,& Minić, D. M.. (2012). Kinetics, mechanism, and DFT calculations of thermal degradation of a Zn(II) complex with N-benzyloxycarbonylglycinato ligands. in Monatshefte Fur Chemie
Springer Wien, Wien., 143(8), 1133-1139.
https://doi.org/10.1007/s00706-012-0793-6

Šumar-Ristović M, Gruden-Pavlović M, Zlatar M, Blagojević VA, Anđelković KK, Poleti D, Minić DM. Kinetics, mechanism, and DFT calculations of thermal degradation of a Zn(II) complex with N-benzyloxycarbonylglycinato ligands. in Monatshefte Fur Chemie. 2012;143(8):1133-1139.
doi:10.1007/s00706-012-0793-6 .

Šumar-Ristović, Maja, Gruden-Pavlović, Maja, Zlatar, Matija, Blagojević, Vladimir A., Anđelković, Katarina K., Poleti, Dejan, Minić, Dragica M., "Kinetics, mechanism, and DFT calculations of thermal degradation of a Zn(II) complex with N-benzyloxycarbonylglycinato ligands" in Monatshefte Fur Chemie, 143, no. 8 (2012):1133-1139,
https://doi.org/10.1007/s00706-012-0793-6 . .