Issue 81, 2020

Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios

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.

Graphical abstract: Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios

Supplementary files

Article information

Article type
Communication
Submitted
21 Upu 2020
Accepted
04 Leo 2020
First published
04 Leo 2020

Chem. Commun., 2020,56, 12146-12149

Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios

L. D'Amore, L. Belpassi, J. E. M. N. Klein and M. Swart, Chem. Commun., 2020, 56, 12146 DOI: 10.1039/D0CC04995F

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