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
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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.
Ključne reči:
Azo dye / DFT calculation / Linear solvation energy relationship / Pyridone / Solvatochromism / UV–Vis spectra predictionIzvor:
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2022, 272, 120978-Izdavač:
- Elsevier
Finansiranje / projekti:
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200026 (Univerzitet u Beogradu, Institut za hemiju, tehnologiju i metalurgiju - IHTM) (RS-200026)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200287 (Inovacioni centar Tehnološko-metalurškog fakulteta u Beogradu doo) (RS-200287)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200178 (Univerzitet u Beogradu, Biološki fakultet) (RS-200178)
- Ministarstvo nauke, tehnološkog razvoja i inovacija Republike Srbije, institucionalno finansiranje - 200135 (Univerzitet u Beogradu, Tehnološko-metalurški fakultet) (RS-200135)
DOI: 10.1016/j.saa.2022.120978
ISSN: 1386-1425; 1873-3557
PubMed: 35151162
WoS: 000804629500020
Scopus: 2-s2.0-85124209400
Institucija/grupa
IHTMTY - 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 . .