TY  - JOUR
AU  - Brkić, Dominik R.
AU  - Božić, Aleksandra R.
AU  - Marinković, Aleksandar
AU  - Milčić, Miloš K.
AU  - Prlainović, Nevena Z.
AU  - Assaleh, Fathi H.
AU  - Cvijetić, Ilija
AU  - Nikolić, Jasmina B.
AU  - Drmanić, Saga Z.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3196
AB  - The ratios of E/Z isomers of sixteen synthesized 1,3-dihydro-3-(substituted phenylimino)-2H-indol-2-one were studied using experimental and theoretical methodology. Linear solvation energy relationships (LSER) rationalized solvent influence of the solvent-solute interactions on the UV-Vis absorption maxima shifts (v(max)) of both geometrical isomers using the Kamlet-Taft equation. Linear free energy relationships (LEER) in the form of single substituent parameter equation (SSP) was used to analyze substituent effect on pK(a), NMR chemical shifts and v(max) values. Electron charge density was obtained by the use of Quantum Theory of Atoms in Molecules, i.e. Bader's analysis. The substituent and solvent effect on intramolecular charge transfer (ICT) were interpreted with the aid of time-dependent density functional (TD-DFT) method. Additionally, the results of TD-DFT calculations quantified the efficiency of ICT from the calculated charge-transfer distance (D-CT) and amount of transferred charge (Q(CT)). The antimicrobial activity was evaluated using broth microdilution method. 3D QSAR modeling was used to demonstrate the influence of substituents effect as well as molecule geometry on antimicrobial activity. (C) 2018 Elsevier B.V. All rights reserved.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy
T1  - Detailed solvent, structural, quantum chemical study and antimicrobial activity of isatin Schiff base
VL  - 196
SP  - 16
EP  - 30
DO  - 10.1016/j.saa.2018.01.080
ER  - 

@article{
author = "Brkić, Dominik R. and Božić, Aleksandra R. and Marinković, Aleksandar and Milčić, Miloš K. and Prlainović, Nevena Z. and Assaleh, Fathi H. and Cvijetić, Ilija and Nikolić, Jasmina B. and Drmanić, Saga Z.",
year = "2018",
abstract = "The ratios of E/Z isomers of sixteen synthesized 1,3-dihydro-3-(substituted phenylimino)-2H-indol-2-one were studied using experimental and theoretical methodology. Linear solvation energy relationships (LSER) rationalized solvent influence of the solvent-solute interactions on the UV-Vis absorption maxima shifts (v(max)) of both geometrical isomers using the Kamlet-Taft equation. Linear free energy relationships (LEER) in the form of single substituent parameter equation (SSP) was used to analyze substituent effect on pK(a), NMR chemical shifts and v(max) values. Electron charge density was obtained by the use of Quantum Theory of Atoms in Molecules, i.e. Bader's analysis. The substituent and solvent effect on intramolecular charge transfer (ICT) were interpreted with the aid of time-dependent density functional (TD-DFT) method. Additionally, the results of TD-DFT calculations quantified the efficiency of ICT from the calculated charge-transfer distance (D-CT) and amount of transferred charge (Q(CT)). The antimicrobial activity was evaluated using broth microdilution method. 3D QSAR modeling was used to demonstrate the influence of substituents effect as well as molecule geometry on antimicrobial activity. (C) 2018 Elsevier B.V. All rights reserved.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy",
title = "Detailed solvent, structural, quantum chemical study and antimicrobial activity of isatin Schiff base",
volume = "196",
pages = "16-30",
doi = "10.1016/j.saa.2018.01.080"
}

Brkić, D. R., Božić, A. R., Marinković, A., Milčić, M. K., Prlainović, N. Z., Assaleh, F. H., Cvijetić, I., Nikolić, J. B.,& Drmanić, S. Z.. (2018). Detailed solvent, structural, quantum chemical study and antimicrobial activity of isatin Schiff base. in Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy
Pergamon-Elsevier Science Ltd, Oxford., 196, 16-30.
https://doi.org/10.1016/j.saa.2018.01.080

Brkić DR, Božić AR, Marinković A, Milčić MK, Prlainović NZ, Assaleh FH, Cvijetić I, Nikolić JB, Drmanić SZ. Detailed solvent, structural, quantum chemical study and antimicrobial activity of isatin Schiff base. in Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy. 2018;196:16-30.
doi:10.1016/j.saa.2018.01.080 .

Brkić, Dominik R., Božić, Aleksandra R., Marinković, Aleksandar, Milčić, Miloš K., Prlainović, Nevena Z., Assaleh, Fathi H., Cvijetić, Ilija, Nikolić, Jasmina B., Drmanić, Saga Z., "Detailed solvent, structural, quantum chemical study and antimicrobial activity of isatin Schiff base" in Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy, 196 (2018):16-30,
https://doi.org/10.1016/j.saa.2018.01.080 . .

TY  - DATA
AU  - Brkić, Dominik R.
AU  - Božić, Aleksandra R.
AU  - Marinković, Aleksandar
AU  - Milčić, Miloš K.
AU  - Prlainović, Nevena Z.
AU  - Assaleh, Fathi H.
AU  - Cvijetić, Ilija
AU  - Nikolić, Jasmina B.
AU  - Drmanić, Saga Z.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3197
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy
T1  - Supplementary material for the article: Brkić, D. R.; Božić, A. R.; Marinković, A. D.; Milčić, M. K.; Prlainović, N. Ž.; Assaleh, F. H.; Cvijetić, I. N.; Nikolić, J. B.; Drmanić, S. Ž. Detailed Solvent, Structural, Quantum Chemical Study and Antimicrobial Activity of Isatin Schiff Base. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2018, 196, 16–30. https://doi.org/10.1016/j.saa.2018.01.080
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3197
ER  - 

@misc{
author = "Brkić, Dominik R. and Božić, Aleksandra R. and Marinković, Aleksandar and Milčić, Miloš K. and Prlainović, Nevena Z. and Assaleh, Fathi H. and Cvijetić, Ilija and Nikolić, Jasmina B. and Drmanić, Saga Z.",
year = "2018",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy",
title = "Supplementary material for the article: Brkić, D. R.; Božić, A. R.; Marinković, A. D.; Milčić, M. K.; Prlainović, N. Ž.; Assaleh, F. H.; Cvijetić, I. N.; Nikolić, J. B.; Drmanić, S. Ž. Detailed Solvent, Structural, Quantum Chemical Study and Antimicrobial Activity of Isatin Schiff Base. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2018, 196, 16–30. https://doi.org/10.1016/j.saa.2018.01.080",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3197"
}

Brkić, D. R., Božić, A. R., Marinković, A., Milčić, M. K., Prlainović, N. Z., Assaleh, F. H., Cvijetić, I., Nikolić, J. B.,& Drmanić, S. Z.. (2018). Supplementary material for the article: Brkić, D. R.; Božić, A. R.; Marinković, A. D.; Milčić, M. K.; Prlainović, N. Ž.; Assaleh, F. H.; Cvijetić, I. N.; Nikolić, J. B.; Drmanić, S. Ž. Detailed Solvent, Structural, Quantum Chemical Study and Antimicrobial Activity of Isatin Schiff Base. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2018, 196, 16–30. https://doi.org/10.1016/j.saa.2018.01.080. in Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy
Pergamon-Elsevier Science Ltd, Oxford..
https://hdl.handle.net/21.15107/rcub_cherry_3197

Brkić DR, Božić AR, Marinković A, Milčić MK, Prlainović NZ, Assaleh FH, Cvijetić I, Nikolić JB, Drmanić SZ. Supplementary material for the article: Brkić, D. R.; Božić, A. R.; Marinković, A. D.; Milčić, M. K.; Prlainović, N. Ž.; Assaleh, F. H.; Cvijetić, I. N.; Nikolić, J. B.; Drmanić, S. Ž. Detailed Solvent, Structural, Quantum Chemical Study and Antimicrobial Activity of Isatin Schiff Base. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2018, 196, 16–30. https://doi.org/10.1016/j.saa.2018.01.080. in Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy. 2018;.
https://hdl.handle.net/21.15107/rcub_cherry_3197 .

Brkić, Dominik R., Božić, Aleksandra R., Marinković, Aleksandar, Milčić, Miloš K., Prlainović, Nevena Z., Assaleh, Fathi H., Cvijetić, Ilija, Nikolić, Jasmina B., Drmanić, Saga Z., "Supplementary material for the article: Brkić, D. R.; Božić, A. R.; Marinković, A. D.; Milčić, M. K.; Prlainović, N. Ž.; Assaleh, F. H.; Cvijetić, I. N.; Nikolić, J. B.; Drmanić, S. Ž. Detailed Solvent, Structural, Quantum Chemical Study and Antimicrobial Activity of Isatin Schiff Base. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 2018, 196, 16–30. https://doi.org/10.1016/j.saa.2018.01.080" in Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy (2018),
https://hdl.handle.net/21.15107/rcub_cherry_3197 .

TY  - JOUR
AU  - Brkić, Dominik R.
AU  - Božić, Aleksandra R.
AU  - Marinković, Aleksandar
AU  - Milčić, Miloš K.
AU  - Prlainović, Nevena Z.
AU  - Assaleh, Fathi H.
AU  - Cvijetić, Ilija
AU  - Nikolić, Jasmina B.
AU  - Drmanić, Saga Z.
PY  - 2018
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/2121
AB  - The ratios of E/Z isomers of sixteen synthesized 1,3-dihydro-3-(substituted phenylimino)-2H-indol-2-one were studied using experimental and theoretical methodology. Linear solvation energy relationships (LSER) rationalized solvent influence of the solvent-solute interactions on the UV-Vis absorption maxima shifts (v(max)) of both geometrical isomers using the Kamlet-Taft equation. Linear free energy relationships (LEER) in the form of single substituent parameter equation (SSP) was used to analyze substituent effect on pK(a), NMR chemical shifts and v(max) values. Electron charge density was obtained by the use of Quantum Theory of Atoms in Molecules, i.e. Bader's analysis. The substituent and solvent effect on intramolecular charge transfer (ICT) were interpreted with the aid of time-dependent density functional (TD-DFT) method. Additionally, the results of TD-DFT calculations quantified the efficiency of ICT from the calculated charge-transfer distance (D-CT) and amount of transferred charge (Q(CT)). The antimicrobial activity was evaluated using broth microdilution method. 3D QSAR modeling was used to demonstrate the influence of substituents effect as well as molecule geometry on antimicrobial activity. (C) 2018 Elsevier B.V. All rights reserved.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy
T1  - Detailed solvent, structural, quantum chemical study and antimicrobial activity of isatin Schiff base
VL  - 196
SP  - 16
EP  - 30
DO  - 10.1016/j.saa.2018.01.080
ER  - 

@article{
author = "Brkić, Dominik R. and Božić, Aleksandra R. and Marinković, Aleksandar and Milčić, Miloš K. and Prlainović, Nevena Z. and Assaleh, Fathi H. and Cvijetić, Ilija and Nikolić, Jasmina B. and Drmanić, Saga Z.",
year = "2018",
abstract = "The ratios of E/Z isomers of sixteen synthesized 1,3-dihydro-3-(substituted phenylimino)-2H-indol-2-one were studied using experimental and theoretical methodology. Linear solvation energy relationships (LSER) rationalized solvent influence of the solvent-solute interactions on the UV-Vis absorption maxima shifts (v(max)) of both geometrical isomers using the Kamlet-Taft equation. Linear free energy relationships (LEER) in the form of single substituent parameter equation (SSP) was used to analyze substituent effect on pK(a), NMR chemical shifts and v(max) values. Electron charge density was obtained by the use of Quantum Theory of Atoms in Molecules, i.e. Bader's analysis. The substituent and solvent effect on intramolecular charge transfer (ICT) were interpreted with the aid of time-dependent density functional (TD-DFT) method. Additionally, the results of TD-DFT calculations quantified the efficiency of ICT from the calculated charge-transfer distance (D-CT) and amount of transferred charge (Q(CT)). The antimicrobial activity was evaluated using broth microdilution method. 3D QSAR modeling was used to demonstrate the influence of substituents effect as well as molecule geometry on antimicrobial activity. (C) 2018 Elsevier B.V. All rights reserved.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy",
title = "Detailed solvent, structural, quantum chemical study and antimicrobial activity of isatin Schiff base",
volume = "196",
pages = "16-30",
doi = "10.1016/j.saa.2018.01.080"
}

Brkić, D. R., Božić, A. R., Marinković, A., Milčić, M. K., Prlainović, N. Z., Assaleh, F. H., Cvijetić, I., Nikolić, J. B.,& Drmanić, S. Z.. (2018). Detailed solvent, structural, quantum chemical study and antimicrobial activity of isatin Schiff base. in Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy
Pergamon-Elsevier Science Ltd, Oxford., 196, 16-30.
https://doi.org/10.1016/j.saa.2018.01.080

Brkić DR, Božić AR, Marinković A, Milčić MK, Prlainović NZ, Assaleh FH, Cvijetić I, Nikolić JB, Drmanić SZ. Detailed solvent, structural, quantum chemical study and antimicrobial activity of isatin Schiff base. in Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy. 2018;196:16-30.
doi:10.1016/j.saa.2018.01.080 .

Brkić, Dominik R., Božić, Aleksandra R., Marinković, Aleksandar, Milčić, Miloš K., Prlainović, Nevena Z., Assaleh, Fathi H., Cvijetić, Ilija, Nikolić, Jasmina B., Drmanić, Saga Z., "Detailed solvent, structural, quantum chemical study and antimicrobial activity of isatin Schiff base" in Spectrochimica Acta. Part A: Molecular and Biomolecular Spectroscopy, 196 (2018):16-30,
https://doi.org/10.1016/j.saa.2018.01.080 . .