Antioxidative Mechanism and Anisotropic Charge Transport Properties of Mangiferin: A Theoretical Study

Abstract

A quantum mechanical approach has been used to investigate the antiox- idative mechanism for scavenging •OOH and •OH radicals using mangiferin in so- lution phase. Mangiferin is also used as a potent applicant for organic semiconduc- tor. The charge-transport properties in mangiferin have been studied based on the first-principle DFT combinedwith theMarcus-Hush theory. Density functional theory (DFT) calculations at the B3LYP/6-311+G(d,p) levelwere used to optimizemangiferin and its different forms. The lowest theoretical bond dissociation enthalpy (BDE) value for 7-OH site of mangiferin in water, indicates that 7-OH group is important in the antioxidant activity. The relative values of enthalpies also show that oxidation of mangiferin by •OOH and •OH radical is an exothermic process. The predicted max- imum electron mobility value of mangiferin is 0.148 cm2 V−1 s−1, which appears at the orientation angle near 49◦/311◦ of conducting channel on the reference planes a- b. Theoretical investigation of natural semiconductors is helpful for designing higher performance electronic materials used in biochemical and industrial field to replace expensive and rare organicmaterials. PACS: