Prediction of electrode potentials of some quinone derivatives in acetonitrile

The electrode potentials of some quinone derivatives in acetonitrile have been calculated. The calculations are carried out at the SCF level with the inclusion of entropic and thermochemical corrections to yield free energies of redox reactions. The Polarizable Continuum Model (PCM) is used to describe the solvent. The model produces electrode potential values in a relatively good agreement with experimental data. The results show that the method is likely to be useful in the prediction of electrode potentials of organic molecules in different aprotic solvents. (C) 2003 Elsevier Science B.V. All rights reserved.