A study on optimum transition state and tautomeric structures of a bis-heterocyclic monoazo dye

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dc.authoridKarakaya, Mustafa/0000-0001-6663-9008
dc.authoridYILDIZ, Murat/0000-0003-2746-4190
dc.contributor.authorKarakaya, M.
dc.contributor.authorYildiz, M.
dc.date.accessioned2025-03-23T19:42:22Z
dc.date.available2025-03-23T19:42:22Z
dc.date.issued2015
dc.departmentSinop Üniversitesi
dc.description.abstractIn this study, possible tautomeric forms and ground state conformers of a bis-heterocyclic monoazo dye, 4-[ethyl 4'-methyl-5'-(phenylcarbamoyl) thiophene-3'-carboxylate-2'-ylazo]-3-methyl-1H-pyrazolin-5-one, have been calculated using density functional theory methods with 6-31G (d) basis set. H-1 and C-13 chemical shifts of tautomeric forms have been calculated. Calculated vibrational frequencies and chemical shifts have been compared with corresponding experimental data. Using time-dependent Hartree-Fock method, electronic absorption spectrum of title compound has been calculated and compared with experimental maximum wavelength data. Quantum Synchronous Transit2 approaches have been used for finding the optimum transition state and tautomeric forms of studied molecule. Calculations have shown that the most probable preferential form of this molecule in ground state is hydrazo-keto form. The calculations of frontier molecular orbitals and first order hyperpolarizability have also confirmed this stability.
dc.description.sponsorshipKaramanoglu Mehmetbey University-Scientific Research Projects Coordinating Office [07-M-13]
dc.description.sponsorshipThis work is supported by Karamanoglu Mehmetbey University-Scientific Research Projects Coordinating Office (Grant No. 07-M-13).
dc.identifier.doi10.1007/s12648-014-0559-6
dc.identifier.endpage114
dc.identifier.issn0973-1458
dc.identifier.issn0974-9845
dc.identifier.issue2
dc.identifier.scopus2-s2.0-84921024240
dc.identifier.scopusqualityQ2
dc.identifier.startpage107
dc.identifier.urihttps://doi.org/10.1007/s12648-014-0559-6
dc.identifier.urihttps://hdl.handle.net/11486/6778
dc.identifier.volume89
dc.identifier.wosWOS:000351564600001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIndian Assoc Cultivation Science
dc.relation.ispartofIndian Journal of Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectBis-heterocyclic monoazo dyes
dc.subjectTautomeric form
dc.subjectInfrared spectra
dc.subjectDensity functional theory
dc.titleA study on optimum transition state and tautomeric structures of a bis-heterocyclic monoazo dye
dc.typeArticle

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