Theoretical Prediction of the Redox Potential of Catechins with First Principle Calculation

Abstract

Catechins are the main constituents in tea and have attracted attention due to their antioxidant properties. In this letter, the redox potential of single electron transfer and the pK_a of proton transfer in (+)-catechin has been calculated at the B3LYP/6-31++G (d, p) level of theory with a recently developed scheme to evaluate the standard hydrogen electrode potential and redox potential. Our computational scheme reproduced the experimental redox potential and pK_a value well.