Some Quantum Chemical Aspects on Outer-Sphere Electron-Transfer Reactions: The U(V)/Fe(III)−U(VI)/Fe(II) System

The activation energy and rate constant of U(V)-Fe(III) to U(VI)-Fe(II) outer-sphere electron-transfer reaction was studied using Marcus model. Experimental values were used for Gibbs energy change of the reaction, and energy surfaces were calculated by quantum chemical methods. The calculated rate constant was in reasonable accord with experimental value.