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(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: Yaz?c? S

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

REPOSITORIES: biostudies-literature

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

Yazıcı Serap S Albayrak Ciğdem C Gümrükçüoğlu Ismail I Senel Ismet I Büyükgüngör Orhan O

Acta crystallographica. Section E, Structure reports online 20100206 Pt 3

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. ...[more]

PMID: 21580328

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