Siyamak Shahab, Masoome Sheikhi*, Liudmila Filippovich, Evgenij Dikusar, Anhelina Pazniak, Morteza Rouhani and Rakesh Kumar Pages 419 - 433 ( 15 )
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 structures.
Conclusion: FD-1 and FD-2 have very high antioxidant potential due to the planarity and formation of intramolecular hydrogen bonds.
Azomethine, antioxidant, bond dissociation enthalpy, radical, intramolecular hydrogen bonds, aromatic compounds.
Institute of Physical Organic Chemistry, National Academy of Sciences of Belarus,13 Surganov Str., Minsk 220072, Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Institute of Physical Organic Chemistry, National Academy of Sciences of Belarus,13 Surganov Str., Minsk 220072, Institute of Physical Organic Chemistry, National Academy of Sciences of Belarus,13 Surganov Str., Minsk 220072, Belarusian State University, ISEI BSU, Minsk, Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Department of Chemistry, DAV University, Jalandhar-144012 (Punjab)