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(E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol: X-ray and DFT-calculated structures

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dc.contributor.author Koşar, B.
dc.contributor.author Albayrak, C.
dc.contributor.author Odabaşoğlu, Mustafa
dc.contributor.author Büyükgüngör, O.
dc.date.accessioned 2019-08-16T12:05:11Z
dc.date.available 2019-08-16T12:05:11Z
dc.date.issued 2010
dc.identifier.issn 1063-7745
dc.identifier.uri https://hdl.handle.net/11499/6231
dc.identifier.uri https://doi.org/10.1134/S1063774510070187
dc.description.abstract The crystal structure of (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol is determined by using X-ray diffraction and then the molecular structure is investigated with density functional theory (DFT). X-Ray study shows that the title compound has a strong intramolecular O-H?N hydrogen bond and three dimensional crystal structure is primarily determined by C-H?? and weak van der Waals interactions. The strong O-H?N bond is an evidence of the preference for the phenol-imine tautomeric form in the solid state. Optimized molecular geometry is calculated with DFT at the B3LYP/6-31G(d,p) level. The IR spectra of compound were recorded experimentally and calculated to compare with each other. The results from both experiment and theoretical calculations are compared in this study. © 2010 Pleiades Publishing, Ltd. en_US
dc.language.iso en en_US
dc.relation.ispartof Crystallography Reports en_US
dc.rights info:eu-repo/semantics/closedAccess en_US
dc.subject B3LYP/6-31G en_US
dc.subject IR spectrum en_US
dc.subject Molecular geometries en_US
dc.subject Tautomeric forms en_US
dc.subject Theoretical calculations en_US
dc.subject Three-dimensional crystals en_US
dc.subject Title compounds en_US
dc.subject Van Der Waals interactions en_US
dc.subject X-ray studies en_US
dc.subject Density functional theory en_US
dc.subject Hydrogen en_US
dc.subject Hydrogen bonds en_US
dc.subject Molecular structure en_US
dc.subject Phenols en_US
dc.subject Van der Waals forces en_US
dc.subject X ray diffraction en_US
dc.subject X ray diffraction analysis en_US
dc.subject X rays en_US
dc.subject Crystal structure en_US
dc.title (E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol: X-ray and DFT-calculated structures en_US
dc.type Article en_US
dc.identifier.volume 55 en_US
dc.identifier.issue 7 en_US
dc.identifier.startpage 1207
dc.identifier.startpage 1207 en_US
dc.identifier.endpage 1210 en_US
dc.identifier.doi 10.1134/S1063774510070187
dc.relation.publicationcategory Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı en_US
dc.identifier.scopus 2-s2.0-78649831302 en_US
dc.identifier.wos WOS:000284774700018 en_US

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