Background: In this study, the antioxidant property of new synthesized
azomethins has been investigated as theoretical and experimental.
Methods and Results: Density functional theory (DFT) was employed to investigate the
Bond Dissociation Enthalpy (BDE), Mulliken Charges, NBO analysis, Ionization Potential
(IP), Electron Affinities (EA), HOMO and LUMO energies, Hardness (η), Softness (S),
Electronegativity (µ), Electrophilic Index (ω), Electron Donating Power (ω-), Electron
Accepting Power (ω+) and Energy Gap (Eg) in order to deduce scavenging action of the
two new synthesized azomethines (FD-1 and FD-2). Spin density calculations and NBO
analysis were also carried out to understand the antioxidant activity mechanism.
Comparison of BDE of FD-1 and FD-2 indicate the weal antioxidant potential of these
Conclusion: FD-1 and FD-2 have very high antioxidant potential due to the planarity
and formation of intramolecular hydrogen bonds.