Quantum dynamics of proton-coupled electron transfer in model systems

Abstract

The quantum dynamics of model systems with strong coupling between the electron transfer (ET) and the proton transfer (PT) has been studied: the proton-coupled electron transfer (PCET) process. These reactions are very important in several chemical areas and in biochemistry above all, hence, in this study, the models have been built having in mind biochemical systems. The PCET process has been analyzed in terms of the two constituent phenomena (PT and ET) and we have studied both the situations where the two processes proceed together and where a process (PT or ET) is faster than the other. The risk of the adiabatic approximation for the proton has been underlined since there is the possibility of faster proton transfer despite of the mass disparity of proton and electron.