Abstract
Many biological systems include antioxidants for controlling free radicals, lipid oxidation catalysts, oxidation intermediates and secondary degradation products. Various plant species are known to be good antioxidant sources. In the quantum mechanical side of this study, three main antioxidant reaction mechanisms, HAT, SET and SPLET, were modelled to elucidate the antioxidant mechanism. These mechanisms were modelled through the DFT/M06-2X//6-311++G(d,p) method based on IP, PDE, BDE, ETE, PA values. χ, η, µ, S and ω parameters that are important molecular determinants of antioxidant activity. The energetic stability of the molecules considered through energy levels calculations required the transfer of the EHOMO–ELUMO values to the upper orbital level of the electrons of the corresponding molecules.
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