FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of butylated hydroxy toluene

Basit Öğe Kaydı
dc.contributor.authorBabu, P. Chinna
dc.contributor.authorSundaraganesan, N.
dc.contributor.authorDereli, O.
dc.contributor.authorTurkkan, E.
dc.date.accessioned2020-03-26T18:14:44Z
dc.date.available2020-03-26T18:14:44Z
dc.date.issued2011
dc.departmentSelçuk Üniversitesien_US
dc.description.abstractThe FT-IR spectrum of 2,6-di-tert-butyl-4-methylphenol [butylated hydroxy toluene] was recorded in the region 4000-400 cm(-1). The FT-Raman spectrum of butylated hydroxy toluene was also recorded in the region 3500-50 cm(-1). The molecular structure and vibrational frequencies of butylated hydroxy toluene (BHT) have been investigated with combined experimental and theoretical study. Two stable conformers of the title compound were obtained from the result of geometry optimizations of these possible conformers. The conformer 1 is (approximately 2.6 kcal/mol) more stable than conformer 2. Geometry optimizations and vibrational frequency calculations were performed by BLYP and B3LYP methods using 6-31G(d), 6-31G(d,p) and 6-31+G(d,p) as basis sets. The scaled frequencies were compared with experimental spectrum and on the basis of this comparison; assignments of fundamental vibrational modes were examined. Comparison of the experimental spectra with harmonic vibrational wavenumbers indicates that B3LYP/6-31G(d) results are more accurate. Predicted electronic absorption spectra of BHT from TD-DFT calculation have been analyzed and compared with the experimental UV-vis spectrum. The calculated HOMO and LUMO energies show that the charge transfer occurs within the molecule. (C) 2011 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2011.03.034en_US
dc.identifier.endpage569en_US
dc.identifier.issn1386-1425en_US
dc.identifier.issue3en_US
dc.identifier.pmid21501967en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage562en_US
dc.identifier.urihttps://dx.doi.org/10.1016/j.saa.2011.03.034
dc.identifier.urihttps://hdl.handle.net/20.500.12395/26509
dc.identifier.volume79en_US
dc.identifier.wosWOS:000291832500028en_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.subjectButylated hydroxytoluene (BHT)en_US
dc.subjectConformational stabilityen_US
dc.subjectVibrational spectraen_US
dc.subjectAssignmentsen_US
dc.subjectTD-DFTen_US
dc.subjectHOMO-LUMOen_US
dc.titleFT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular geometry of butylated hydroxy tolueneen_US
dc.typeArticleen_US

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
PubMed İndeksli Yayın Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu