Vibrational spectral and quantum chemical investigations of tert-butyl-hydroquinone

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dc.contributor.authorDereli, O.
dc.contributor.authorErdogdu, Y.
dc.contributor.authorGulluoglu, M. T.
dc.contributor.authorTurkkan, E.
dc.contributor.authorOzmen, A.
dc.contributor.authorSundaraganesan, N.
dc.date.accessioned2024-02-23T14:13:17Z
dc.date.available2024-02-23T14:13:17Z
dc.date.issued2012
dc.departmentNEÜen_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. (C) 2012 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipBAP office of Selcuk University [11401012]en_US
dc.description.sponsorshipThis work was supported by the BAP office of Selcuk University (Project Number: 11401012).en_US
dc.identifier.doi10.1016/j.molstruc.2012.01.003
dc.identifier.endpage176en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84857584242en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage168en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2012.01.003
dc.identifier.urihttps://hdl.handle.net/20.500.12452/12362
dc.identifier.volume1012en_US
dc.identifier.wosWOS:000301606300023en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
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/closedAccessen_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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