Inclusion of Additional Coordination Sphere into Cluster-Model Redox Potential Calculations

Combination of cluster model for the inner solvation spheres with dielectric continuum solvation model for the bulk solvent has previously yielded good accuracy for prediction of redox potentials of transition metal cations. The influence of adding a third solvation sphere to the cluster on the accuracy of calculated redox potential is explored in this work. It is found that the accuracy is not improved which leads to the conclusion that apparent accuracy of previous models is based on compensation of errors.