Evaluation of an Appropriate Standard Hydrogen Electrode Potential for Computing Redox Potentials of Catechins with Density Functional Theory

Abstract

Abstract Catechins are the main constituents in tea and have attracted attention because of their antioxidant properties. In this letter, to compute accurate redox potentials for catechins, an appropriate standard hydrogen electrode potential, ESHE, for catechins was evaluated by a linear fitting of experimental pKa and computed Gibbs energy difference upon deprotonation. The redox potentials of seven tea catechins were computed with the evaluated ESHE values, showing a good agreement with the experimental redox potentials of catechins by about 0.1 V.