Computational electrode potential of a coumestan derivative: Theoretical and experimental studies

Electrode potential of a coumestan derivative, an important biological molecule, in aqueous solution is computed theoretically using Self-Consistent Field (SCF) theory at the level of Hartree-Fock and employing 6-31G(d) basis set and also obtained experimentally by employing electrochemical technique of cyclic voltammetry (CV). Frequency calculations have been carried out and thermal corrections and entropies have been taken into account. Polarizable continuum model is used to describe the solvent. The theoretical and experimental values for the standard electrode potential of the studied coumestan are in excellent agreement with each other and there is only 0.001 V discrepancy between experiment and theory. The agreement mutually verifies the accuracy of experimental method and the validity of mathematical model.