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
Samo za registrovane korisnike
2022
Autori
Lađarević, Jelena M.Božić, Bojan Đ.
Vitnik, Vesna D.
Matović, Luka R.
Mijin, Dušan Ž.
Vitnik, Željko J.
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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.
Ključne reči:
Azo dye / Pyridone / UV–Vis spectra prediction / Solvatochromism / DFT calculation / Linear solvation energy relationshipIzvor:
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2022, 272, 120978-Izdavač:
- Elsevier B.V.
Finansiranje / projekti:
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200026 (Univerzitet u Beogradu, Institut za hemiju, tehnologiju i metalurgiju - IHTM) (RS-MESTD-inst-2020-200026)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200287 (Inovacioni centar Tehnološko-metalurškog fakulteta u Beogradu doo) (RS-MESTD-inst-2020-200287)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200178 (Univerzitet u Beogradu, Biološki fakultet) (RS-MESTD-inst-2020-200178)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200135 (Univerzitet u Beogradu, Tehnološko-metalurški fakultet) (RS-MESTD-inst-2020-200135)
DOI: 10.1016/j.saa.2022.120978
ISSN: 1386-1425
WoS: 00080462950002
Scopus: 2-s2.0-85124209400
Institucija/grupa
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 . .