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

Authors : Serap YAZICI, Çiğdem ALBAYRAK, İsmail Erdem GÜMRÜKÇÜOĞLU

Pages : 341-347

Doi:10.3906/zoo-1205-27

View : 18 | Download : 10

Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :The crystal structure of the title compound, insert ignore into journalissuearticles values(E);-2-acetyl-4-insert ignore into journalissuearticles values(4-methoxyphenyldiazenyl); phenol, displays a trans configuration of the azo moiety as found for other azo insert ignore into journalissuearticles values(diazene); derivatives. The aromatic mean planes are nearly coplanar and the dihedral angle between the 2 aromatic rings is 3.04insert ignore into journalissuearticles values(8);°. The molecules, with strong intramolecular O--H...O hydrogen bonding, are linked by weak van der Waals interactions in the 3-dimensional network. The molecular geometry, determined using X-ray diffraction techniques, was also calculated with the density functional theory insert ignore into journalissuearticles values(DFT);, employing the hybrid exchange-correlation functional B3LYP. Experimental and theoretical IR spectra of the compound were also calculated for comparison. The results of the experimental and theoretical calculations are compared in this study.
Keywords : Diazenyl, X ray, IR, DFT