Synthesis, crystal structure, Hirshfeld surface analysis, energy frameworks and computational studies of Schiff base derivative

The compound (E)-ethyl 3-(2-(2,4-dinitrophenyl)hydrazono)butanoate (3) was synthesised and crystallized using ethanol as a solvent. The compound was characterized by 1H NMR, and single crystal X-ray diffraction. The compound crystallizes in the monoclinic crystal system with the space group P21/c. The intermolecular interactions and the interaction energies responsible for the stabilization of the molecules were determined by Hirshfeld surface analysis and energy framework calculations. The structure of the compound was optimized by Density Functional Theory calculations and HOMO–LUMO energy gap was calculated. The non–covalent interactions were revealed by reduced density gradient analysis. The Mulliken atomic charges and natural atomic charges were calculated by density functional theory calculations. The reactive sites present in the molecule are shown by molecular electrostatic potential map. The inter and intra molecular charge transfer were investigated by NBO analysis. •Crystal structure was confirmed by X-ray diffraction analysis and the atomic coordinates were optimized by DFT calculations.•Hirshfeld surface analysis and energy frameworks calculations were carried out.•HOMO - LUMO frontier molecular orbitals and molecular electrostatic potential were studied.•Reduced density gradient (RDG), and topology analyses were performed.•Natural bond orbital analysis was performed to study intramolecular charge transfer. Schiff base; HOMO-LUMO; Non-covalent interactions; NBO.