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Spin-Resolved Charge Displacement Analysis as Intuitive Tool for the Evaluation of cPCET and HAT Scenarios

preprint
revised on 31.08.2020, 15:43 and posted on 01.09.2020, 06:11 by Lorenzo D'Amore, Leonardo Belpassi, Johannes E. M. N. Klein, Marcel Swart
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.

Funding

CTQ2017-87392-P MINECO

UNGI10-4E-801 FEDER

IFUdG2016 PhD fellowship

History

Email Address of Submitting Author

marcel.swart@gmail.com

Institution

ICREA

Country

Spain

ORCID For Submitting Author

0000-0002-8174-8488

Declaration of Conflict of Interest

No conflict of interest

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