Proton–coupled electron transfer versus hydrogen atom transfer: A density functional reactivity theory characterization

Abstract

Proton coupled electron transfer (PCET) and hydrogen atom transfer (HAT) mechanisms are fundamental to reactions of biological and solar energy conversion processes. We employ the descriptors including dual descriptor and electrophilic Fukui function calculated from density functional reactivity theory (DFRT) to characterize the propensity difference between the proton transfer and electron transfer. These reactivity descriptor schemes have been applied to several systems, getting conclusions in agreement with experiments in studying the PCET and HAT mechanisms.