Green Solvent-Free Microwave Synthesis, Spectroscopic and Computational (DFT) Characterization, and Molecular Docking of the Bis-Schiff Base Derived from Hexamethylenediamine and Benzaldehyde

Schiff bases are organic compounds characterized by the imine functional group (C=N) formed by condensing primary amines and carbonyl compounds. Their versatile chemical properties and broad range of applications have led to ongoing interest in their synthesis and functionality. This paper presents a green synthesis of EE-bis- Schiff base from hexamethylenediamine and benzaldehyde using solvent-free conditions and microwave irradiation, enhancing reaction efficiency while minimizing environmental impact. Characterization of the synthesized compound was conducted via FT-IR spectroscopy and CHN analysis. Furthermore, comprehensive Density Functional Theory (DFT) studies were performed at the B3LYP/6-311g(d,p) level of theory, providing insights into the molecular structure, stability, and electronic properties of EE-bis- Schiff base. Computationally molecular structure, thermodynamic stability, infrared spectrum analysis, ultraviolet-visible absorption spectrum, nuclear magnetic resonance (NMR) spectra analysis, HOMO‒LUMO energies, quantum molecular descriptors, map of electrostatic potential, and Mulliken atomic charges analysis of this Schiff base were studied. Also, molecular docking of EE-bis- Schiff base with 1AJ6 , 6LU7 , and 1HSG receptors was done.