(E)-2-Acetyl-4-[(3-methyl­phenyl­)diazen­yl]phenol: an X-ray and DFT study

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 intra­molecular O—H⋯O hydrogen bond. Geometrical parameters, determined using X-ray diffraction techniques...

Descripción completa

Detalles Bibliográficos
Autores principales: Yazıcı, Serap, Albayrak, Çiğdem, Gümrükçüoğlu, İsmail, Şenel, İsmet, Büyükgüngör, Orhan
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2983497/
https://www.ncbi.nlm.nih.gov/pubmed/21580328
http://dx.doi.org/10.1107/S1600536810003491
Descripción
Sumario: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 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.

Ejemplares similares