FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular conformational analysis of 2,5-di-tert-butyl-hydroquinone

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dc.contributor.authorSubramanian, N.
dc.contributor.authorSundaraganesan, N.
dc.contributor.authorDereli, O.
dc.contributor.authorTurkkan, E.
dc.date.accessioned2020-03-26T18:14:43Z
dc.date.available2020-03-26T18:14:43Z
dc.date.issued2011
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractThe purpose of finding conformer among six different possible conformers of 25-di-tert-butyl-hydroquinone (DTBHQ), its equilibrium geometry and harmonic wavenumbers were calculated by the B3LYP/6-31G(d,p) method. The infrared and Raman spectra of DTBHQ were recorded in the region 400-4000 cm(-1) and 50-3500 cm(-1), respectively. In addition, the IR spectra in CCl(4) at various concentrations of DTBHQ are also recorded. The computed vibrational wavenumbers were compared with the IR and Raman experimental data. Computational calculations at B3LYP level with two different basis sets 6-31G(d,p) and 6-311++G(d,p) are also employed in the study of the possible conformer of DTBHQ. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA 4 program. The general agreement between the observed and calculated frequencies was established. (C) 2011 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2011.08.010en_US
dc.identifier.endpage174en_US
dc.identifier.issn1386-1425en_US
dc.identifier.issue1en_US
dc.identifier.pmid21903454en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage165en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2011.08.010
dc.identifier.urihttps://hdl.handle.net/20.500.12395/26508
dc.identifier.volume83en_US
dc.identifier.wosWOS:000296827600026en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherPERGAMON-ELSEVIER SCIENCE LTDen_US
dc.relation.ispartofSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPYen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.selcuk20240510_oaigen_US
dc.subjectFT-IRen_US
dc.subjectFT-Ramanen_US
dc.subjectDFTen_US
dc.subjectConformation analysisen_US
dc.subjectVibrational spectraen_US
dc.subject2,5-Di-tert-butyl-hydroquinone (DTBHQ)en_US
dc.titleFT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular conformational analysis of 2,5-di-tert-butyl-hydroquinoneen_US
dc.typeArticleen_US

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