Proton-coupled electron transfer (PCET) reactions play an important role in solar energy conversion processes. This talk will focus on recent developments in the theory of PCET and applications of this theory to molecular models relevant to energy conversion. The quantum mechanical effects of the active electrons and transferring proton, as well as the motions of the proton donor-acceptor mode and solvent or protein environment, are included in a general theoretical formulation. This approach enables the calculation of rates and kinetic isotope effects, as well as the temperature and pH dependence, for comparison to experiment. Applications to photoinduced reactions in solution, including tyrosine and quinol oxidation, will be presented. The extension of this theory to electrochemical PCET at metal-solution interfaces and to ultrafast PCET in solution and at interfaces will also be discussed.
ASJC Scopus subject areas
- Chemical Engineering(all)