DFT Calculations and Total Antioxidant Capacity Studies of some Substituted Monodentate Salicylaldimines
Journal of Scientific Research and Reports · pp. 44–54 · Published 13 Sep 2021
10.9734/jsrr/2021/v27i830423Abstract
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.
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