(E)-2 X-Ray and DFT-Calculated Structures

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⋯π 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.