Synthesis and Charaterizations of the Schiff Base Derived from 2-Hydroxy-5-Nitrobenzaldehyde Alongwith Hirshfeld Surface Analysis and Computational Study

The current research work is about the synthesis of the novel Schiff base obtained by the condensation reaction of 2-hydroxy-5-nıtrobenzaldehyde with 3-fluoroaniline. The synthesized compound is characterized by IR spectroscopy and single crystal X-rays diffraction (SC-XRD) technique. SC-XRD inferred that C–H⋯O and off-set π⋯π stacking interactions are the main features of the supramolecular assembly. Hirshfeld surface analysis is performed to shield more light on the intermolecular interactions. Mechanical strength of the crystal is predicted by the void analysis. Moreover, the interaction energy between molecular pairs and energy frameworks are computed by using B3LYP/6-31G( d , p ) electron density model in order to understand the topology of the crystal.