(E)-2-Acetyl-4-[(3-methyl-phenyl-)diazen-yl]phenol: an X-ray and DFT study.

ABSTRACT: The title compound, C(15)H(14)N(2)O(2), 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 intra-molecular 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.

SUBMITTER: Yazıcı S 

PROVIDER: S-EPMC2983497 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature