Density Functional Theoretical Study on the Reduction Potentials of Catechols in Water

摘要

Recently, the green chemical synthesis of Au nano-particles, in which phytochemicals were used to reduce AuCl4, was reported. Gallic acid (3,4,5-trihydroxy benzoic acid; GA) is the one of these nonnutritive components in a plant-based diet. The standard reduction potential, E~0, is the one of the physicochemical properties used to understand the reducing ability and antioxidant behavior of GA. In this study, a computational scheme to evaluate the E~0 value of substituted benzene diol species is described and the change in E~0 upon a change in the substitituent was discussed.