Molecular structure and spectral investigations of 3,5-Di-tert-butyl-o-benzoquinone

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dc.contributor.authorYilmaz, M.
dc.contributor.authorAydin, B.
dc.contributor.authorDogan, O.
dc.contributor.authorDereli, O.
dc.date.accessioned2024-02-23T14:13:17Z
dc.date.available2024-02-23T14:13:17Z
dc.date.issued2017
dc.departmentNEÜen_US
dc.description.abstractConformational analysis of 3,5-Di-tert-butyl-o-benzoquinone molecule was performed and two stable conformers were determined by B3LYP/6-311++G(d,p). Using the most stable one, molecular structural parameters, vibrational frequencies were calculated by B3LYP/6-311++G(d,p), B3LYP/6-31G(d) and BLYP/6-31G(d,p) levels of theory. The FT-IR spectrum of the compound was recorded in the region 4000-550 cm(-1). The Raman spectrum was also recorded in the region 3500-100 cm(-1). Calculated results were compared with experimental counterparts. The best results were obtained from B3LYP/6-311++G(d,p) calculations. Experimental C-13 and H-1 NMR data of tittle compound were taken from literature and the calculated results compared with these data. Vibrational and NMR band assignments were performed. HOMO-LUMO energies, molecular electrostatic potentials and thermodynamic properties were also given for further investigations of our structure. (C) 2016 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipBAP; Scientific Research project Console, Konya Necmettin Erbakan University (Konya) [151210003]en_US
dc.description.sponsorshipThis work was financially supported by the BAP; Scientific Research project Console, Konya Necmettin Erbakan University (Konya) (Project number: 151210003). Autthors thanks to BAP Konya and SDBSWeb: http://sdbs.db.aist.gob (National Institute of Advanced Industrial Science and Technology, date of access) for experimental NMR spectra.en_US
dc.identifier.doi10.1016/j.molstruc.2016.08.067
dc.identifier.endpage354en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-84986267320en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage345en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2016.08.067
dc.identifier.urihttps://hdl.handle.net/20.500.12452/12367
dc.identifier.volume1128en_US
dc.identifier.wosWOS:000387194600043en_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.subject3,5-Di-Tert-Butyl-O-Benzoquinoneen_US
dc.subjectFt-Ir Spectrumen_US
dc.subjectFt-Raman Spectrumen_US
dc.subjectNmr Spectrumen_US
dc.subjectDften_US
dc.subjectHomo-Lumoen_US
dc.subjectMolecular Electrostatic Potentials (Meps)en_US
dc.subjectThermodynamic Propertiesen_US
dc.titleMolecular structure and spectral investigations of 3,5-Di-tert-butyl-o-benzoquinoneen_US
dc.typeArticleen_US

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