(E)-3-[(3-Bromophenyl)iminomethyl]benzene-1,2-diol: a combined X-ray and computational structural study

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dc.contributor.authorKeleşoğlu, Zeynep
dc.contributor.authorBüyükgüngör, Orhan
dc.contributor.authorAlbayrak, Çiğdem
dc.contributor.authorOdabaşoğlu, Mustafa
dc.date.accessioned2014-08-25T07:11:17Z
dc.date.available2014-08-25T07:11:17Z
dc.date.issued2009
dc.description.abstractThe title compound, C13H10BrNO2, exists as an enol-imine form in the crystal and adopts an E configuration with respect to the C=N double bond. The molecule is close to planar, with a dihedral angle of 6.88 (14)° between the aromatic rings. Intramolecular O-H...N and O-H...O hydrogen bonds generate S(6) and S(5) ring motifs, respectively. The crystal structure is stabilized by intermolecular O-H...O hydrogen-bond interactions, forming R22(10) and R22(20) chains along [100]. ab initio Hartree-Fock (HF), density-functional theory (DFT) and semi-empirical (AM1 and PM3) calculations and full-geometry optimizations were also performed. Although there are some discrepancies between the experimental and calculated parameters, caused presumably by the O-H...O hydrogen-bond interactions, there is an acceptable general agreement between them.
dc.identifier.citationKeleşoğlu, Z., Büyükgüngör, O., Albayrak, Ç., Odabaşoğlu, M. "(E)-3-[(3-Bromophenyl)iminomethyl]benzene-1,2-diol: a combined X-ray and computational structural study". Acta Crystallographica Section E, (2009). E65, o2410-o2411.
dc.identifier.doi10.1107/S1600536809035053
dc.identifier.issn1600-5368 (eISSN)
dc.identifier.scopus2-s2.0-70349778803
dc.identifier.urihttp://journals.iucr.org/e/issues/2009/10/00/si2198/si2198.pdf
dc.identifier.urihttps://hdl.handle.net/11486/437
dc.identifier.urihttps://doi.org/10.1107/S1600536809035053
dc.identifier.wosWOS:000270450400180
dc.language.isoen
dc.publisherActa Crystallographica Section E
dc.relation.publicationcategoryMakale - Kategorisiz
dc.subjectSingle-crystal X-ray study
dc.title(E)-3-[(3-Bromophenyl)iminomethyl]benzene-1,2-diol: a combined X-ray and computational structural study
dc.typeArticle

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