The main goal of this study is to investigate the antioxidant capacity of folic acid and to elucidate the dominant antioxidant mechanism via H-atom transfer (HAT) and single electron transfer (SET) mechanism. The thermochemical properties including bond dissociation enthalpy (BDE), ionization energy (IE), electron affinity (EA) will be calculated in detail at the B3LYP/6- 311G(d,p) level of theory in the gas phase. In addition, the potential energy surface of reaction between HOO radical with FA will also be established.
