Theoretical Study for Antioxidant Activity of Vitamin C Beside C16 Cluster as a Novel Carrier

Abstract

Theoretical calculations were carried out to interaction between vitamin C, as a good antioxidant compound and C₁₆ cluster using density functional theory method. Thermodynamic binding parameters such as binding energy, enthalpy, entropy and free Gibbs energy have been calculated. Also HOMO, LUMO and HOMO-LUMO Gap energies have been performed for C₁₆ inside vitamin C. The results show that HOMO- LUMO gap energy of vitamin C decreases after connecting to C₁₆ cluster and by decreasing of HOMO- LUMO gap energy for vitamin C beside C₁₆ cluster, vitamin C can act better as an electron donor and antioxidant.