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

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dc.contributor.authorYazıcı, Serap
dc.contributor.authorAlbayrak, Çiğdem
dc.contributor.authorGümrükçüoğlu, İsmail Erdem
dc.contributor.authorŞenel, İsmet
dc.contributor.authorBüyükgüngör, Orhan
dc.date.accessioned2014-08-22T06:46:31Z
dc.date.available2014-08-22T06:46:31Z
dc.date.issued2009
dc.description.abstractThe 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.
dc.identifier.citationYazıcı, 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.
dc.identifier.doi10.3906/kim-0910-34
dc.identifier.issn1300-0527
dc.identifier.issn1303-6130 (E-ISSN)
dc.identifier.scopus2-s2.0-79952381812
dc.identifier.urihttp://journals.tubitak.gov.tr/chem/issues/kim-11-35-2/kim-35-2-16-0910-34.pdf
dc.identifier.urihttps://hdl.handle.net/11486/417
dc.identifier.urihttps://doi.org/10.3906/kim-0910-34
dc.identifier.wosWOS:000288096600016
dc.language.isoen
dc.publisherTurkish Journal of Chemistry
dc.relation.publicationcategoryMakale - Kategorisiz
dc.subjectDiazenyl
dc.subjectX-ray
dc.subjectIR
dc.subjectDFT
dc.titleE)--2--acetyl--4--(4--methoxyphenyldiazenyl) phenol: X--ray and DFT--calculated structure
dc.typeArticle

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