Publication:
(E)-2-Acetyl-4-[(3-Methyl-Phenyl-)Diazen-yl]phenol: An X-Ray and DFT Study

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dc.authorscopusid8365308000
dc.authorscopusid8723554800
dc.authorscopusid35487350300
dc.authorscopusid8220270500
dc.authorscopusid36039473500
dc.contributor.authorYazici, S.
dc.contributor.authorAlbayrak, Ç.
dc.contributor.authorGümrükçüoǧlu, S.
dc.contributor.authorŞenel, I.
dc.contributor.authorBüyuk̈güngör, O.
dc.date.accessioned2020-06-21T14:52:34Z
dc.date.available2020-06-21T14:52:34Z
dc.date.issued2010
dc.departmentOndokuz Mayıs Üniversitesien_US
dc.department-temp[Yazici] Serap, Department of Physics, Ondokuz Mayis Üniversitesi, Samsun, Turkey; [Albayrak] Çĩgdem, Sinop Faculty of Education, Sinop Üniversitesi, Sinop, Turkey; [Gümrükçüoǧlu] Smail, Department of Chemistry, Ondokuz Mayis Üniversitesi, Samsun, Turkey; [Şenel] Ismet, Department of Physics, Ondokuz Mayis Üniversitesi, Samsun, Turkey; [Büyuk̈güngör] Orhan, Department of Physics, Ondokuz Mayis Üniversitesi, Samsun, Turkeyen_US
dc.description.abstractThe title compound, C<inf>15</inf>H<inf>14</inf>N<inf>2</inf>O<inf>2</inf>, an azo dye, displays a trans configuration with respect to the N=N bridge. The dihedral angle between the aromatic rings is 0.18 (14)°. There is a strong intra-molecular O - H⋯O hydrogen bond. Geometrical parameters, determined using X-ray diffraction techniques, are compared with those calculated by density functional theory (DFT), using hybrid exchange-correlation functional, B3LYP and semi-empirical (PM3) methods.en_US
dc.identifier.doi10.1107/S1600536810003491
dc.identifier.endpageo560en_US
dc.identifier.issn1600-5368
dc.identifier.issue3en_US
dc.identifier.pmid21580328
dc.identifier.scopus2-s2.0-77949416353
dc.identifier.startpageo559en_US
dc.identifier.urihttps://doi.org/10.1107/S1600536810003491
dc.identifier.volume66en_US
dc.identifier.wosWOS:000275126500134
dc.language.isoenen_US
dc.publisherInt Union Crystallographyen_US
dc.relation.ispartofActa Crystallographica Section E: Structure Reports Onlineen_US
dc.relation.journalActa Crystallographica Section E-Crystallographic Communicationsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectData-to-Parameter Ratio = 14.3en_US
dc.subjectMean Σ(C-C) = 0.003 Åen_US
dc.subjectR Factor = 0.060en_US
dc.subjectSingle-Crystal X-Ray Studyen_US
dc.subjectT = 150 Ken_US
dc.subjectWr Factor = 0.175en_US
dc.title(E)-2-Acetyl-4-[(3-Methyl-Phenyl-)Diazen-yl]phenol: An X-Ray and DFT Studyen_US
dc.typeArticleen_US
dspace.entity.typePublication

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