- Turkish Journal of Chemistry
- Vol: 34 Issue: 3
- (E)-3-[(3-(Trifluoromethyl)phenylimino)methyl] benzene-1,2-diol: X-ray and DFT calculated structures
(E)-3-[(3-(Trifluoromethyl)phenylimino)methyl] benzene-1,2-diol: X-ray and DFT calculated structures
Authors : Başak Koşar, Çiğdem Albayrak, Mustafa Odabaşoğlu And
Pages : 481-487
Doi:10.3906/sag-1203-55
View : 9 | Download : 4
Publication Date : 9999-12-31
Article Type : Makaleler
Abstract :The 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.Keywords : Schiff bases, phenol-imine, X-ray crystal structure, IR, DFT.