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(E)-3-[(3-(Trifluoromethyl)phenylimino)methyl] benzene-1,2-diol: X-ray and DFT calculated structures
2010
Journal:  
Turkish Journal of Chemistry
Author:  
DOI:  
10.3906/sag-1203-55
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.

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Turkish Journal of Chemistry

Field :   Fen Bilimleri ve Matematik

Journal Type :   Uluslararası

Metrics
Article : 2.410
Cite : 1.692
2023 Impact : 0.068
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Turkish Journal of Chemistry