Prediction of one-electron electrode potentials of some quinones in dimethylsulfoxide

The electrode potentials of some quinone derivatives in dimethylsulfoxide have been calculated. The calculations are carried out at the level of density functional theory with the inclusion of entropic and thermochemical corrections to yield Gibbs energies of redox reactions. The polarizable continuum model (PCM) is used to calculate solvation energies. The model furnishes the calculated electrode potentials in relatively good agreement with the experimental values. The results show that the method is likely to be useful in the prediction of electrode potentials of organic molecules in different aprotic solvents. [Copyright &y& Elsevier]