Synthesis, crystal structure, Hirshfeld surface analysis, spectral characterization, and quantum computational evaluation of (E)-2-(((4-bromophenyl)imino)methyl)-6-methylphenol

A newly synthesized compound, (E)-2-(((4-bromophenyl)imino)methyl)-6-methylphenol (C14H12BrNO), is analyzed in detail for structural clarification by experimental X-ray, Fourier transform IR, 1H and 13C NMR, and UV–vis spectral data along with theoretical quantum chemical computations. For the theoretical computations, the density functional theory B3LYP functional and 6–311++G (d,p) basis set were used in the gas phase, and the harmonic...