(E)-3-[(3-(Trifluoromethyl)phenylimino)methyl] benzene-1,2-diol: X-ray and DFT calculated structures

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dc.contributor.authorKoşar, Başak
dc.contributor.authorAlbayrak, Çiğdem
dc.contributor.authorOdabaşoğlu, Mustafa
dc.contributor.authorBüyükgüngör, Orhan
dc.date.accessioned2020-01-20T18:59:55Z
dc.date.available2020-01-20T18:59:55Z
dc.date.issued2010
dc.departmentSinop Üniversitesi
dc.description.abstractThe crystal structure of (E)-3-[(3-(Trifluoromethyl)phenylimino)-methyl]benzene-1,2-diol was determined using X-ray diffraction and the molecular structure was investigated with density functional theory (DFT). The X-ray study showed that the title compound has a strong intramolecular O-H. . . N hydrogen bond and 3-dimensional crystal networks are primarily determined by O-H. . .O intermolecular hydrogen bonds and weak van der Waals interactions. The strong O-H. . .N bond is evidence of the preference for the phenol-imine tautomeric form in the solid state. Optimized molecular geometry was calculated with DFT at the B3LYP/6-31G(d,p) level. The results from both experiment and theoretical calculations for the title compound are compared with each other in this study.
dc.identifier.endpage487en_US
dc.identifier.issn1300-0527
dc.identifier.issn1303-6130
dc.identifier.issue3en_US
dc.identifier.startpage481en_US
dc.identifier.trdizinid103303
dc.identifier.urihttp://www.trdizin.gov.tr/publication/paper/detail/TVRBek16QXpNdz09
dc.identifier.urihttps://hdl.handle.net/11486/1455
dc.identifier.volume34en_US
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofTurkish Journal of Chemistry
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.subjectMühendislik
dc.subjectKimya
dc.title(E)-3-[(3-(Trifluoromethyl)phenylimino)methyl] benzene-1,2-diol: X-ray and DFT calculated structures
dc.typeArticle

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