(E)-2-Acetyl-4-[(3-methylphenyl)diazenyl]phenol: an X-ray and DFT study
Orhan Büyükgüngör, smet Şenel, smail Gümrükçüoğlu and 2 more
Acta Crystallographica Section E · 2010
doi:10.1107/s1600536810003491 (opens in a new tab)
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Abstract
The title compound, C15H14N2O2, an azo dye, displays a trans configuration with respect to the N=N bridge. The dihedral angle between the aromatic rings is 0.18 (14)°. There is a strong intramolecular O—H...O hydrogen bond. Geometrical parameters, determined using X-ray diffraction techniques, are compared with those calculated by density functional theory (DFT), using hybrid exchange–correlation functional, B3LYP and semi-empirical (PM3) methods.
Abstract licence: CC BY
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