Calculation of the two-step reduction potentials of some quinones in acetonitrile

The electrode potentials for two stepwise cathodic reductions of eight different quinone derivatives in acetonitrile solution have been calculated using ab initio quantum mechanical method at the HF/6-31G∗∗ level of theory. The polarizable continuum model is used to describe the solute-solvent interactions of the quinone derivatives and their corresponding radical anions and dianions. A linear relationship was observed between the theoretically predicted values in this work and experimentally determined electrode reduction potentials of the quinones derivatives.