首页|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
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
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NSTL
Elsevier
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 Catalan 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 Catalan solvent parameters as additive corrections for specific and nonspecific solvent-solute interactions. CO 2022 Elsevier B.V. All rights reserved.
NSTL
Elsevier
