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

Lorenzo D'Amore, Leonardo Belpassi, Johannes E. M. N. Klein, Marcel Swart*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

1 Citation (Scopus)
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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.

Original languageEnglish
Pages (from-to)12146-12149
Number of pages4
JournalChemical Communications
Volume56
Issue number81
DOIs
Publication statusPublished - 18-Oct-2020

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