Molecular structure and vibrational and chemical shift assignments of 3,5-bis-(4-methylbenzoyl)-2,6-bis(4-methylphenyl)-4H-pyran-4-one: A combined experimental and theoretical analysis

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dc.contributor.authorAvci, D.
dc.contributor.authorCoemert, H.
dc.contributor.authorTarcan, E.
dc.contributor.authorDincer, M.
dc.contributor.authorAtalay, Y.
dc.date.accessioned2024-03-13T10:35:07Z
dc.date.available2024-03-13T10:35:07Z
dc.date.issued2010
dc.departmentİstanbul Beykent Üniversitesien_US
dc.description.abstractThe molecular geometry, vibrational frequencies, gauge-including atomic orbital (GIAO) H-1 and C-13 chemical shift values of 3,5-bis-(4-methylbenzoyl)-2,6-bis(4-methylphenyl)-4H-pyran-4-one in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (DFT/B3LYP) with 6-31G(d) basis set. And this structure has been confirmed by IR, C-13 and H-1 spectroscopy. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the experimental bands observed. Also, calculated C-13 and H-1 chemical shift values are compared with the experimental ones. The data of the title compound display significant molecular structure. Moreover, its IR and NMR spectroscopic analysis provide the basis for future design of efficient materials having the pyran core. (C) 2010 Elsevier B.V. All rights reserved.en_US
dc.description.sponsorshipSapanca Municipalityen_US
dc.description.sponsorshipAuthors would like to thank to Ibrahim USLU, mayor of Sapanca Municipality, for financial support.en_US
dc.identifier.doi10.1016/j.molstruc.2010.04.029
dc.identifier.endpage241en_US
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.issue1-3en_US
dc.identifier.scopus2-s2.0-77953617609en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage234en_US
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2010.04.029
dc.identifier.urihttps://hdl.handle.net/20.500.12662/4239
dc.identifier.volume975en_US
dc.identifier.wosWOS:000280028600036en_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-Bis-(4-methylbenzoyl)-2,6-bis(4-methylphenyl)-4H-pyran-4-oneen_US
dc.subjectDFTen_US
dc.subjectHFen_US
dc.subjectGIAO NMRen_US
dc.subjectIR spectraen_US
dc.subjectVibrational assignmenten_US
dc.titleMolecular structure and vibrational and chemical shift assignments of 3,5-bis-(4-methylbenzoyl)-2,6-bis(4-methylphenyl)-4H-pyran-4-one: A combined experimental and theoretical analysisen_US
dc.typeArticleen_US

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