(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.accessioned2014-08-11T06:18:22Z
dc.date.available2014-08-11T06:18:22Z
dc.date.issued2010
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.description.urihttp://journals.tubitak.gov.tr/chem/issues/kim-10-34-3/kim-34-3-17-0906-33.pdf
dc.identifier.citationBaşak Koşar, Çiğdem Albayrak, Mustafa Odabaşoğlu, Orhan Büyükgüngör. "(E)-3-[(3-(Trifluoromethyl)phenylimino)methyl]benzene-1,2-diol: X-ray and DFT calculated structures". Turkish Journal of Chemistry. 34 (2010), 481-487.
dc.identifier.doi10.3906/kim-0906-33
dc.identifier.scopus2-s2.0-77954308975
dc.identifier.urihttps://hdl.handle.net/11486/255
dc.identifier.urihttp://journals.tubitak.gov.tr/chem/issues/kim-10-34-3/kim-34-3-17-0906-33.pdf
dc.identifier.urihttps://doi.org/10.3906/kim-0906-33
dc.identifier.wosWOS:000279893600017
dc.language.isoen
dc.publisherTurkish Journal of Chemistry
dc.relation.ispartofTurkish Journal of Chemistry
dc.relation.publicationcategoryMakale - Kategorisiz
dc.subjectSchiff bases
dc.subjectPhenol-imine
dc.subjectIR
dc.subjectDFT
dc.subjectX-ray crystal structure
dc.title(E)-3-[(3-(Trifluoromethyl)phenylimino)methyl]benzene-1,2-diol: X-ray and DFT calculated structures
dc.typeArticle

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