Abstract
Previous experimental results revealed that the C-H bond activation reaction by a synthetic trans-dioxo Mn(V) porphyrin complex, [(TF4TMAP)OMn(V)O](3+), does not occur via the well-known oxygen rebound mechanism, which has been well demonstrated in Fe(IV)O porphyrin π-cation radical reactions. In the present study, theoretical calculations offer an explanation through the energetics involved in the C-H bond activation reaction, where a multi-spin state scenario cannot be excluded.
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