Experimental, theoretical calculations of the vibrational spectra and conformational analysis of 2,4-di-tert-butylphenol

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dc.contributor.authorKalaichelvan, S.
dc.contributor.authorSundaraganesan, N.
dc.contributor.authorDereli, O.
dc.contributor.authorSayin, U.
dc.date.accessioned2020-03-26T18:25:46Z
dc.date.available2020-03-26T18:25:46Z
dc.date.issued2012
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractIn the present work, we reported a combined experimental and theoretical study on conformational stability, molecular structure and vibrational spectra of 2,4-di-tert-butylphenol (2,4-DTBP). The FT-IR (400-4000 cm(-1)) and FT-Raman spectra (50-3500 cm(-1)) of 2,4-DTBP were recorded. The molecular geometry, harmonic vibrational frequencies and bonding features of 2,4-DTBP in the ground-state have been calculated by using the density functional BLYP/B3LYP methods. The energy calculated by time-dependent density functional theory (TD-DFT) result complements with the experimental findings. The calculated highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies show that charge transfer occurs within the molecule. Finally the calculation results were compared with measured infrared and Raman spectra of the title compound which showed good agreement with observed spectra. (C) 2011 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2011.09.061en_US
dc.identifier.endpage209en_US
dc.identifier.issn1386-1425en_US
dc.identifier.issue1en_US
dc.identifier.pmid22020168en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage198en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2011.09.061
dc.identifier.urihttps://hdl.handle.net/20.500.12395/28054
dc.identifier.volume85en_US
dc.identifier.wosWOS:000298125700029en_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.subjectConformational stabilityen_US
dc.subjectVibrational spectraen_US
dc.subjectHOMO-LUMOen_US
dc.subject2,4-di-tert-butylphenolen_US
dc.titleExperimental, theoretical calculations of the vibrational spectra and conformational analysis of 2,4-di-tert-butylphenolen_US
dc.typeArticleen_US

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