Yazıcı, SerapAlbayrak, ÇiğdemGümrükçüoğlu, İsmail ErdemŞenel, İsmetBüyükgüngör, Orhan2014-08-222014-08-222009Yazıcı, S., Albayrak, Ç., Gümrükçüoğlu, İ. E., Şenel, İ., Büyükgüngör, O. "E)--2--acetyl--4--(4--methoxyphenyldiazenyl) phenol: X--ray and DFT--calculated structure". Turkish Journal of Chemistry, 35, (2011), 341-347.1300-05271303-6130 (E-ISSN)http://journals.tubitak.gov.tr/chem/issues/kim-11-35-2/kim-35-2-16-0910-34.pdfhttps://hdl.handle.net/11486/417https://doi.org/10.3906/kim-0910-34The crystal structure of the title compound, (E)-2-acetyl-4-(4-methoxyphenyldiazenyl) phenol, displays a trans configuration of the azo moiety as found for other azo (diazene) derivatives. The aromatic mean planes are nearly coplanar and the dihedral angle between the 2 aromatic rings is 3.04(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 (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.enDiazenylX-rayIRDFTArticle10.3906/kim-0910-342-s2.0-79952381812WOS:000288096600016