Structural Elucidation, Hirshfeld Surface, FMO, Molecular electrostatic potential (MEP) and Fukui function analyses of Quinoline based Schiff base Compound

Abstract

A quinoline-derived Schiff base ligand, namely 2,5-Dimethyl-N1,N4-bis((quinoline-4-yl)-methylene)benzene-1,4-diamine 1 was characterized by single crystal X-ray structural studies that included a thorough examination of visualizing and investigating intermolecular interactions in molecular crystals via the Hirshfeld surface. The crystal packing of 1 displays intermolecular π∙∙∙π stacking interactions, resulting in a one-dimensional array. The major role of π∙∙∙π stacking interactions in stabilizing the crystal is also supported by the pre-eminence of dispersion energy over the other components in interaction energy calculation and energy framework analysis. The electronic structure of the ligand computed at B3LYP/6-311++G(d,p) level shows a good correlation with the experimentally obtained structure. Additionally, the Fukui function is calculated to identify the electrophilic and nucleophilic active sites in the molecule.