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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
dc.creator | Lađarević, Jelena | |
dc.creator | Božić, Bojan | |
dc.creator | Vitnik, Vesna | |
dc.creator | Matović, Luka | |
dc.creator | Mijin, Dušan | |
dc.creator | Vitnik, Željko | |
dc.date.accessioned | 2022-09-10T10:04:10Z | |
dc.date.available | 2022-09-10T10:04:10Z | |
dc.date.issued | 2022 | |
dc.identifier.issn | 1386-1425 | |
dc.identifier.issn | 1873-3557 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/5277 | |
dc.description.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. | sr |
dc.language.iso | en | sr |
dc.publisher | Elsevier | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS// | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200287/RS// | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200178/RS// | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200135/RS// | sr |
dc.rights | restrictedAccess | sr |
dc.source | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | sr |
dc.subject | Azo dye | sr |
dc.subject | DFT calculation | sr |
dc.subject | Linear solvation energy relationship | sr |
dc.subject | Pyridone | sr |
dc.subject | Solvatochromism | sr |
dc.subject | UV–Vis spectra prediction | sr |
dc.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 | sr |
dc.type | article | sr |
dc.rights.license | ARR | sr |
dc.citation.volume | 272 | |
dc.citation.spage | 120978 | |
dc.citation.rank | M21~ | |
dc.identifier.pmid | 35151162 | |
dc.identifier.doi | 10.1016/j.saa.2022.120978 | |
dc.identifier.scopus | 2-s2.0-85124209400 | |
dc.identifier.wos | 000804629500020 | |
dc.type.version | publishedVersion | sr |