Synthesis, crystal structure, Hirshfeld surface analysis and HOMO–LUMO energy levels of (E)-N′-(naphthalen-1-ylmethylene)-4-nitrobenzohydrazide

Abstract

Abstract The title Schiff base compound (E)-N′-(naphthalen-1-ylmethylene)-4-nitrobenzohydrazide crystal was grown by a slow evaporation method. The title compound was characterized by single crystal X-ray diffraction, Hirshfeld surface analysis, and Frontier molecular orbital analysis. The crystal belongs to the monoclinic system with P21/c space group. The crystal structure is stabilized by C H⋯O hydrogen bonding interaction and π π stacking interaction. The intermolecular interactions of the crystal structure were analyzed using Hirshfeld surface and fingerprint analysis. The frontier molecular orbital energy gap discloses charge transfer interaction involving donor and acceptor groups.