Koşar, BaşakAlbayrak, ÇiğdemOdabaşoğlu, MustafaBüyükgüngör, Orhan2014-08-112014-08-112010Başak 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.https://hdl.handle.net/11486/255http://journals.tubitak.gov.tr/chem/issues/kim-10-34-3/kim-34-3-17-0906-33.pdfhttps://doi.org/10.3906/kim-0906-33The 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.enSchiff basesPhenol-imineIRDFTX-ray crystal structureArticle10.3906/kim-0906-332-s2.0-77954308975WOS:000279893600017