Lorenzo D'Amore, Leonardo Belpassi, Johannes E. M. N. Klein and Marcel Swart
Chem. Commun., 2020,56, 12146-12149
DOI:
10.1039/D0CC04995F,
Communication
We introduce here the spin-resolved version of the charge displacement function, which is applied to two competing pathways of proton-coupled electron transfer in oxidation catalysis (hydrogen-atom transfer, concerted proton-coupled electron transfer). The difference in charge displacement between the two mechanisms is directly observable and can be translated to electron flow using this new analysis tool.
