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 júl. 2020
Accepted
04 sep. 2020
First published
04 sep. 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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements