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; Božić, Bojan; Vitnik, Vesna; Matović, Luka; Mijin, Dušan; Vitnik, Željko

doi:10.1016/j.saa.2022.120978

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2022

Authors

Lađarević, Jelena

Božić, Bojan

Vitnik, Vesna

Matović, Luka

Mijin, Dušan

Vitnik, Željko

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

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

Publisher:

Elsevier

Funding / projects:

DOI: 10.1016/j.saa.2022.120978

ISSN: 1386-1425; 1873-3557

PubMed: 35151162

WoS: 000804629500020

Scopus: 2-s2.0-85124209400

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	1

TY  - JOUR
AU  - Lađarević, Jelena
AU  - Božić, Bojan
AU  - Vitnik, Vesna
AU  - Matović, Luka
AU  - Mijin, Dušan
AU  - Vitnik, Željko
PY  - 2022
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/5277
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
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
VL  - 272
SP  - 120978
DO  - 10.1016/j.saa.2022.120978
ER  -

@article{
author = "Lađarević, Jelena and Božić, Bojan and Vitnik, Vesna and Matović, Luka and Mijin, Dušan and Vitnik, Željko",
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",
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",
volume = "272",
pages = "120978",
doi = "10.1016/j.saa.2022.120978"
}

Lađarević, J., Božić, B., Vitnik, V., Matović, L., Mijin, D.,& Vitnik, Ž.. (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., 272, 120978.
https://doi.org/10.1016/j.saa.2022.120978

Lađarević J, Božić B, Vitnik V, Matović L, Mijin D, Vitnik Ž. 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, Božić, Bojan, Vitnik, Vesna, Matović, Luka, Mijin, Dušan, Vitnik, Željko, "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 . .