E)--2--acetyl--4--(4--methoxyphenyldiazenyl) phenol: X--ray and DFT--calculated structure

摘要

The crystal structure of the title compound,(E)-2-acetyl-4-(4-methoxyphenyldiazenyl) phenol, displays a transconfiguration of the azo moiety as found for other azo (diazene)derivatives. The aromatic mean planes are nearly coplanar and thedihedral angle between the 2 aromatic rings is 3.04(8)°. Themolecules, with strong intramolecular O--H...O hydrogen bonding, arelinked by weak van der Waals interactions in the 3-dimensionalnetwork. The molecular geometry, determined using X-ray diffractiontechniques, was also calculated with the density functional theory(DFT), employing the hybrid exchange-correlation functional B3LYP.Experimental and theoretical IR spectra of the compound were alsocalculated for comparison. The results of the experimental andtheoretical calculations are compared in this study.