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

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.

The study of the quenching mechanism of hemoglobin by curcumin in nanoemulsion

“…In other to calculate the rate constant for this activation-controlled reaction, the rate constant, k, taking into consideration that k act is used interchangeably with k ET. [44][45][46][47][48][49] We, therefore, use equation 5 to estimate the rate constant of the observed activation-controlled reaction of the system under study.…”