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
30 ذو القعدة 1441
Accepted
16 محرم 1442
First published
16 محرم 1442

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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