Electron Transfer Rates in Solution: Toward a Predictive First Principle Approach

Using a very recently proposed theoretical model, electron transfer rates in solution are calculated from first principles for different donor-acceptor pairs tetrahydrofuran. We show that this approach, which integrates tunneling effects into classical treatment of solvent motion, is able to provide reliable rate constants and their temperature dependence, even the case highly exergonic reactions, where Marcus’ theory usually fails.