Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.



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

Author affiliations

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

Back to tab navigation

Supplementary files

Article information


Submitted
21 Jul 2020
Accepted
04 Sep 2020
First published
04 Sep 2020

Chem. Commun., 2020, Advance Article
Article type
Communication

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, Advance Article , DOI: 10.1039/D0CC04995F

Social activity

Search articles by author

Spotlight

Advertisements