Spin-Resolved Charge Displacement Analysis as Intuitive Tool for the Evaluation of cPCET and HAT Scenarios

01 September 2020, Version 2
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

oxidation chemistry
chemical bonding
density functional theory
spin states
proton-coupled electron transfer

Supplementary materials

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