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

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dc.authoridAlbayrak kastas, Cigdem/0000-0003-0235-7460
dc.contributor.authorKosar, B.
dc.contributor.authorAlbayrak, C.
dc.contributor.authorOdabasoglu, M.
dc.contributor.authorBuyukgungor, O.
dc.date.accessioned2025-03-23T19:31:39Z
dc.date.available2025-03-23T19:31:39Z
dc.date.issued2010
dc.departmentSinop Üniversitesi
dc.description.abstractThe 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-HaEuro broken vertical bar N hydrogen bond and three dimensional crystal structure is primarily determined by C-HaEuro broken vertical bar pi and weak van der Waals interactions. The strong O-HaEuro broken vertical bar 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.
dc.description.sponsorshipFaculty of Arts and Sciences, Ondokuz Mayis University, Turkey [F.279]
dc.description.sponsorshipThe authors wish to acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the STOE IPDS II diffractometer (purchased under grant F.279 of the University Research Fund).
dc.identifier.doi10.1134/S1063774510070187
dc.identifier.endpage1210
dc.identifier.issn1063-7745
dc.identifier.issn1562-689X
dc.identifier.issue7
dc.identifier.scopus2-s2.0-78649831302
dc.identifier.scopusqualityQ4
dc.identifier.startpage1207
dc.identifier.urihttps://doi.org/10.1134/S1063774510070187
dc.identifier.urihttps://hdl.handle.net/11486/5331
dc.identifier.volume55
dc.identifier.wosWOS:000284774700018
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherMaik Nauka/Interperiodica/Springer
dc.relation.ispartofCrystallography Reports
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250323
dc.subjectSchiff-Bases
dc.subjectConformation
dc.subjectTautomerism
dc.subjectDensity
dc.title(E)-2-[(2-Bromophenylimino)methyl]-5-methoxyphenol: X-ray and DFT-calculated structures
dc.typeArticle

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