Structural Elucidation and Computational Reactivity Analysis of (E)-2-bromo-4-methyl-6-[(4-bromophenylimino)methyl]phenol: A Combined XRD, Hirshfeld, FMO, MEP, and Docking Study

In this study, the structure of (E)-2-bromo-4-methyl-6-[(4-bromophenylimino)methyl]phenol is investigated using X-ray diffraction (XRD), and its geometrical features are analyzed in detail. The title compound crystallizes in a monoclinic system with the space group P21/n. In salicylaldehyde derivatives, the presence of a strong tautomeric N–H⋯O or O–H⋯N hydrogen bond typically facilitates a nearly parallel orientation between the benzene rings. The angle between the normals of the benzene rings is determined to be 2.84°, confirming the near-parallel geometry. Nonlinear optical (NLO) analysis revealed that the structure exhibits well-defined charge separation with a total dipole moment (μtot) of 5.54 D. Additionally, graph set analysis and Hirshfeld surface analysis are employed to elucidate the intermolecular and intramolecular interactions to illustrate crystal growth symmetries. Moreover, the investigation of the title molecule′s reactive sites, possible charge mobility, and hardness is carried out using frontier molecular orbital (FMO) and MEP analyses. This investigation is completed with docking analysis of the possible binding features of the molecule specifically against 5U09 receptor.