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- Title
Electron Transfer Rates in Solution: Toward a Predictive First Principle Approach.
- Authors
Leo, Anna; Ambrosio, Francesco; Landi, Alessandro; Peluso, Andrea
- Abstract
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.
- Subjects
CHARGE exchange; EXERGONIC reactions; ELECTRON donors; REORGANIZATION energy; TETRAHYDROFURAN
- Publication
Chemistry (2624-8549), 2023, Vol 5, Issue 1, p97
- ISSN
2624-8549
- Publication type
Article
- DOI
10.3390/chemistry5010008