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

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dc.contributor.authorYazici, Serap
dc.contributor.authorAlbayrak, Çiğdem
dc.contributor.authorGümrükçüoğlu, Ismail Erdem
dc.contributor.authorŞenel, Ismet
dc.contributor.authorBüyükgüngör, Orhan
dc.date.accessioned2020-01-20T19:00:46Z
dc.date.available2020-01-20T19:00:46Z
dc.date.issued2011
dc.departmentSinop Üniversitesi
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.endpage347en_US
dc.identifier.issn1300-0527
dc.identifier.issn1303-6130
dc.identifier.issue2en_US
dc.identifier.startpage341en_US
dc.identifier.trdizinid114434
dc.identifier.urihttp://www.trdizin.gov.tr/publication/paper/detail/TVRFME5ETTBOQT09
dc.identifier.urihttps://hdl.handle.net/11486/1720
dc.identifier.volume35en_US
dc.indekslendigikaynakTR-Dizin
dc.language.isoen
dc.relation.ispartofTurkish Journal of Chemistry
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.subjectMühendislik
dc.subjectKimya
dc.title(E)–2–acetyl–4–(4–methoxyphenyldiazenyl) phenol: X–ray and DFT–calculated structure
dc.typeArticle

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