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4 stationary points indicate that a proton and not a hydridic or radical H is transferred in the present hydrogen migration step, and therefore, we think the use of the PCET term is justified here (for details of population analysis, see the Supporting Information).
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4 stationary points indicate that a proton and not a hydridic or radical H is transferred in the present hydrogen migration step, and therefore, we think the use of the PCET term is justified here (for details of population analysis, see the Supporting Information).
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The identity of the catalyst resting state (i.e. the turnover-determining intermediate-see;) is uncertain. In the KIE calculations, it was assumed that the resting state does not involve 2a as the ligand. For more details about the KIE calculations, see the Supporting Information.
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