Synthesis, computational, reactivity analysis, non-covalent interaction and docking studies on (N1E,N2E)-N1,N2-bis (2,4-dichlorobenzylidene)-4-methylbenzene-1,2-diamine

Synthesis of (N1E,N2E)-N1,N2-bis(2,4-dichlorobenzylidene)-4-methylbenzene-1,2-diamine 1 E,N 2 E)-N 1 ,N 2-bis(2,4-dichlorobenzylidene)-4-methylbenzene-1,2-diamine (6B) using a procedure in a catalyst-free environment. The Schiff base was synthesized using 2,4-dichlorobenzaldehyde and 4methyl-ortho-phenylenediamine. The chemical structures were determined by the process of microanalysis, which included infrared, ultraviolet, 1H NMR , and 13C NMR methods. A theoretical analysis was performed on the obtained FT-IR spectra using data from the B3LYP/cc-pVDZ level of theory. Wave function properties such as average localized ionization energy (ALIE), localized orbital locator (LOL), electron localized function (ELF), and reduced density gradient (RDG) studies have given a lot of information and are useful for predicting molecular electronic potential. The binding energy and various types of interactions were examined in a molecular docking study. The docking research revealed that the chemical had binding energies of-6.0 kcal/mol. In comparison to current methods, the suggested strategy yields far better results, and it can be used to create a viable procedure for compound synthesis. A new and efficient method for high-yield synthesis is provided by this approach.