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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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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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 relationshipSource:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2022, 272, 120978-Publisher:
- Elsevier B.V.
Funding / projects:
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200026 (University of Belgrade, Institute of Chemistry, Technology and Metallurgy - IChTM) (RS-MESTD-inst-2020-200026)
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200287 (Innovation Center of the Faculty of Technology and Metallurgy) (RS-MESTD-inst-2020-200287)
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200178 (University of Belgrade, Faculty of Biology) (RS-MESTD-inst-2020-200178)
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200135 (University of Belgrade, Faculty of Technology and Metallurgy) (RS-MESTD-inst-2020-200135)
DOI: 10.1016/j.saa.2022.120978
ISSN: 1386-1425
PubMed: 35151162
WoS: 000804629500020
Scopus: 2-s2.0-85124209400
Institution/Community
Tehnološko-metalurški fakultetTY - 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 . .