Infrared and Raman spectra, DFT investigation of the tautomerism, conformational equilibrium, structure and vibrational assignment of 1-(2-benzothiazolyl)-3-methyl pyrazol-5-one

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dc.contributor.authorAktan, Ebru
dc.contributor.authorCatikkas, Berna
dc.date.accessioned2024-09-18T19:47:57Z
dc.date.available2024-09-18T19:47:57Z
dc.date.issued2013
dc.departmentHatay Mustafa Kemal Üniversitesien_US
dc.description.abstractThe low energy conformations of the three tautomers, imine-enol, enamine-keto and imine-keto forms of the title compound have been determined at the B3LYP/6-31 + G(d) level of theory using the relaxed PES scan method and their geometries have been refined at B3LYP/6-311 + G(d,p) and PBE0/6-311 + G(d,p) levels. The results show that the title compound exists in the imine-enol tautomeric form, in contrast to the enamine-keto form which exists in the solid crystalline state, followed by enamine-keto and imine-keto forms with extremely low abundances. The geometry parameters of all tautomeric forms calculated at PBE0/6-311 + G(d,p) and B3LYP/6-311 + G(d,p) levels have been compared with those from the experimental X-ray diffraction. The vibrational (FT-IR and Raman) spectroscopic studies of the most stable tautomer, enamine-keto form have been carried out. The assignment of the fundamental bands observed in the IR and Raman spectra have been facilitated by the SQM force field procedure. The frequencies from SQM procedure have a very good fit to the experimental ones. The total root-mean-square error is only ca. 11 cm(-1). (C) 2013 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipScientific Research Commission of Mustafa Kemal University [1204 Y 0132 (336)]en_US
dc.description.sponsorshipThe authors are thankful to Dr. Sezgin Aydin for his help. This work was supported by Scientific Research Commission of Mustafa Kemal University Project No: 1204 Y 0132 (336).en_US
dc.identifier.doi10.1016/j.vibspec.2013.05.001
dc.identifier.endpage100en_US
dc.identifier.issn0924-2031
dc.identifier.issn1873-3697
dc.identifier.scopus2-s2.0-84878637132en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage92en_US
dc.identifier.urihttps://doi.org/10.1016/j.vibspec.2013.05.001
dc.identifier.urihttps://hdl.handle.net/20.500.12483/7238
dc.identifier.volume67en_US
dc.identifier.wosWOS:000321405700012en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofVibrational Spectroscopyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject1-(2-Benzothiazolyl)-3-methyl pyrazol-5-oneen_US
dc.subjectDensity functional theoryen_US
dc.subjectVibrational spectraen_US
dc.subjectScaled quantum mechanical force fielden_US
dc.titleInfrared and Raman spectra, DFT investigation of the tautomerism, conformational equilibrium, structure and vibrational assignment of 1-(2-benzothiazolyl)-3-methyl pyrazol-5-oneen_US
dc.typeArticleen_US

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