Green synthesis of a novel bis-Schiff base derived from 4-N, N-dimethylaminobenzaldehyde and hexamethylenediamine: DFT study

The study focuses on the green synthesis of a novel bis-Schiff base (EE) derived from 4-N, N-dimethylaminobenzaldehyde, and hexamethylenediamine. The structural properties of the bis-Schiff base were investigated using experimental methods such as IR, 1HNMR, 13CNMR, and elemental analyses (CHN). Computer simulation using Gaussian03 software at DFT/B3LYP/6-311 G (d, p) level of theory was also used to identify the structural parameters, geometrical isomers, conformational analysis, Mulliken charges, optical properties, frontier orbitals, electrostatic potential map and chemical reactivity descriptors of the bis-Schiff base. The formation mechanism of EE and its geometrical isomers were studied. The study compares theoretical and experimental IR, 1HNMR, and 13CNMR spectra, highlighting the importance of green chemistry in reducing toxic organic solvents and chemicals.