Electron Transfer Rates in Solution: Toward a Predictive First Principle Approach by Anna Leo Francesco Ambrosio Alessandro Landi & Andrea Peluso

Author:Anna Leo, Francesco Ambrosio, Alessandro Landi & Andrea Peluso
Format: pdf
Tags: 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., electron transfer; solvation effects; reorganization energy; temperature dependence


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