Improvement of theoretical UV–Vis spectra calculations by empirical solvatochromic parameters: Case study of 5-arylazo-3-cyano-1-ethyl-6-hydroxy-4-methyl-2-pyridones

Lađarević, Jelena M.; Božić, Bojan Đ.; Vitnik, Vesna D.; Matović, Luka R.; Mijin, Dušan Ž.; Vitnik, Željko J.

doi:10.1016/j.saa.2022.120978

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2022

Authors

Lađarević, Jelena M.

Božić, Bojan Đ.
Vitnik, Vesna D.
Matović, Luka R.

Mijin, Dušan Ž.

Vitnik, Željko J.

Article (Published version)

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Abstract

In order to improve the performance of theoretical UV–Vis spectra predictions, a theoretical and experimental study of solvatochromic properties of ten azo pyridone dyes has been performed. For quantitative estimation of intermolecular solvent–solute interactions, a concept of the linear solvation energy relationships has been applied using Kamlet-Taft and Catalán models. Theoretical UV–Vis spectra for all dyes have been calculated using four TD-DFT methods in nine different solvents with the aim to define the most reliable model. Finally, new polylinear equations for more accurate theoretical prediction of UV–Vis maxima are developed using empirical Kamlet-Taft and Catalán solvent parameters as additive corrections for specific and nonspecific solvent–solute interactions.

Keywords:

Azo dye / Pyridone / UV–Vis spectra prediction / Solvatochromism / DFT calculation / Linear solvation energy relationship

Source:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2022, 272, 120978-

Publisher:

Elsevier B.V.

Funding / projects:

DOI: 10.1016/j.saa.2022.120978

ISSN: 1386-1425

WoS: 00080462950002

Scopus: 2-s2.0-85124209400

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	1

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

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

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

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

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