DFT Calculations and Total Antioxidant Capacity Studies of some Substituted Monodentate Salicylaldimines

Abstract

Three substituted monodentate salicylaldimines namely 5-chloro-N-[(2- methoxy) phenyl] salicylaldimine [I], 5-chloro-N-[(4-chloro)phenyl]salicylaldimine [II] and 5-chloro-N-[(2-methyl-5-chloro)phenyl] salicylaldimine [III] were synthesized and characterized by elemental analysis, IR, UV, 1H and 13C NMR. Theoretical calculations were also performed on the optimized structures of the compounds. The IR, NMR and UV spectra of the compounds were calculated and the results compared with the corresponding experimental spectra to augment the structural elucidation. The calculated IR, NMR and UV values were in agreement with the experimental results. The total antioxidant capacities of the compounds were determined by phosphomolybdenum assay.