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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 and posted on 01.09.2020 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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