Kosar, B.Albayrak, C.Odabasoglu, M.Buyukgungor, O.2025-03-232025-03-2320101063-77451562-689Xhttps://doi.org/10.1134/S1063774510070187https://hdl.handle.net/11486/5331The 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.eninfo:eu-repo/semantics/closedAccessSchiff-BasesConformationTautomerismDensityArticle5571207121010.1134/S10637745100701872-s2.0-78649831302Q4WOS:000284774700018Q4