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 in tetrahydrofuran. We show that this approach, which integrates tunneling effects into a classical treatment of solvent motion, is able to provide reliable rate constants and their temperature dependence, even in the case of highly exergonic reactions, where Marcus' theory usually fails.

Automated summary

By applying a recently proposed theoretical model, researchers have successfully calculated electron transfer rates in tetrahydrofuran solution for different donor-acceptor pairs based on fundamental principles. Their method incorporates tunneling effects and classical treatment of solvent motion, enabling accurate determination of rate constants and their temperature dependence, even for highly exergonic reactions where Marcus' theory typically fails.