Crystal structure, Hirshfeld surface analysis and HOMO-LUMO analysis of (E)-4-bromo- N ′-(4-methoxybenzylidene)benzohydrazide

Abstract

The title Schiff base compound, C 15 H 13 BrN 2 O 2, displays an E configuration with respect to the C=N double bond, which forms a dihedral angle of 58.06 (9)° with the benzene ring. In the crystal, the molecules are linked into chains parallel to the b axis by N - H⋯O and C - H⋯O hydrogen bonds, giving rise to rings with an R 2 1 (6) graph-set motif. The chains are further linked into a three-dimensional network by C - H⋯π interactions. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from C⋯H (33.2%), H⋯H (27.7%), Br⋯H/H⋯Br (14.2%) and O⋯H/H⋯O (13.6%) interactions. The title compound has also been characterized by frontier molecular orbital analysis.