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

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Yazici S., Albayrak C., Gumrukcuoglu I., Senel I., Buyukgungor O.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.66, 2010 (SCI-Expanded)

• Publication Type: Article / Article
• Volume: 66
• Publication Date: 2010
• Doi Number: 10.1107/s1600536810003491
• Journal Name: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
• Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED)
• Ondokuz Mayıs University Affiliated: Yes

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)degrees. There is a strong intramolecular O-H center dot center dot center dot 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.