Novel synthesis, spectral characterisation and DFT calculation of (3,4-bis((E)-(substituted-dichlorobenzylidene)amino) phenyl) (phenyl) methanone derivatives

Abstract The organic compounds containing (3,4-bis((E)-(2,3-dichlorobenzylidene)amino)phenyl) (phenyl) methanone (1), (3,4-bis((E)-(2,6-dichlorobenzylidene)amino)phenyl)(phenyl) methanone (2) and (3,4-bis((E)-(3,4 dichlorobenzylidene)amino) phenyl)(phenyl) methanone (3) were synthesised in the current study. The synthesized methanone derivatives 1–3 are characterized by elemental analysis, mass spectral studies, FT-IR, 1H&13C NMR. Due to the basis set to derive the optimised geometry, dipole moment, HOMO-LUMO energy, molecular electrostatic potential, Mulliken charge population, and first-order molecular hyperpolarization (β), theoretical calculations were carried out using the DFT (B3LYP) strategy with 6-31G(d, p).