Vibrational Spectral and Quantum Chemical Investigations of Tert-Butyl-Hydroquinone

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dc.contributor.authorDereli, Ö.
dc.contributor.authorErdoğdu, Y.
dc.contributor.authorGüllüoğlu, M. T.
dc.contributor.authorTürkkan, E.
dc.contributor.authorÖzmen, A.
dc.contributor.authorSundaraganesan, N.
dc.date.accessioned2020-03-26T18:32:08Z
dc.date.available2020-03-26T18:32:08Z
dc.date.issued2012
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractThe Fourier transform infrared (FT-IR) and micro-Raman spectra of tert-butyl-hydroquinone were recorded in the region 4000-400 cm(-1) and 4000-50 cm(-1), respectively. Conformational space was scanned with molecular mechanic simulations. All other calculations were performed by B3LYP/6-311G++(d,p) level of theory. The molecular structure and vibrational frequencies of the title compound were calculated and compared with experimental spectra. Theoretical vibrational spectra of the title compound were interpreted by means of TEDs. Predicted electronic absorption spectrum of tert-butylhydroquinone from TD-DFT calculation was analyzed and compared with the experimental UV-visible spectrum.en_US
dc.description.sponsorshipBAP office of Selcuk UniversitySelcuk University [11401012]en_US
dc.description.sponsorshipThis work was supported by the BAP office of Selcuk University (Project Number: 11401012).en_US
dc.identifier.citationDereli, Ö., Özmen, A., Sundaraganesan, N., Erdoğdu, Y., Güllüoğlu, M. T., Türkkan, E., (2012). Vibrational Spectral and Quantum Chemical Investigations of Tert-Butyl-Hydroquinone. Journal of Molecular Structure, 1012, 168-176. Doi:10.1016/j.molstruc.2012.01.003
dc.identifier.doi10.1016/j.molstruc.2012.01.003en_US
dc.identifier.endpage176en_US
dc.identifier.issn0022-2860en_US
dc.identifier.issn1872-8014en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage168en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.molstruc.2012.01.003
dc.identifier.urihttps://hdl.handle.net/20.500.12395/28622
dc.identifier.volume1012en_US
dc.identifier.wosWOS:000301606300023en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorDereli, Ö.
dc.institutionauthorÖzmen, A.
dc.language.isoenen_US
dc.publisherELSEVIERen_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectTert-butyl-hydroquinoneen_US
dc.subjectB3LYPen_US
dc.subjectTD-DFTen_US
dc.subjectFT-IRen_US
dc.subjectMicro-Ramanen_US
dc.subjectUV-visibleen_US
dc.titleVibrational Spectral and Quantum Chemical Investigations of Tert-Butyl-Hydroquinoneen_US
dc.typeArticleen_US

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