(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 : 16 | Download : 11

Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :The crystal structure of insert ignore into journalissuearticles values(E);-3-[insert ignore into journalissuearticles values(3-insert ignore into journalissuearticles values(Trifluoromethyl);phenylimino);- methyl]benzene-1,2-diol was determined using X-ray diffraction and the molecular structure was investigated with density functional theory insert ignore into journalissuearticles values(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/6-31Ginsert ignore into journalissuearticles values(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