Computational Modelling and Antioxidant Activities of Substituted N-(Methoxysalicylidene) Anilines

The computational modelling and total antioxidants activities of three N-(methoxysalicylidene) anilines namely N- (methoxysalicylidene)aniline [I], N-(methoxysalicylidene)-4-chloroaniline [II] and N-(methoxysalicylidene)-5-chloro-2-methylaniline [III] were reported. The compounds were synthesized and characterized by elemental analysis, infrared, ultraviolet, proton and carbon-13 nuclear magnetic resonance. Quantum chemical computations were also performed on the optimized structures of the compounds using Density Functional Theory. The infrared, nuclear magnetic resonance and ultraviolet spectra of the compounds were calculated and the results likened to the equivalent experimental spectra to enhance the structural identification. The calculated infrared, nuclear magnetic resonance and ultraviolet spectra were comparable to the experimental spectra. The total antioxidant capacities of the Schiff bases were evaluated by phosphomolybdenum assay and the results indicated that all the synthesized compounds displayed antioxidant activities.