A theoretical study into a trans-dioxo MnV porphyrin complex that does not follow the oxygen rebound mechanism in C-H bond activation reactions

Previous experimental results revealed that the C-H bond activation reaction by a synthetic trans-dioxo Mn-V porphyrin complex, [(TF(4)TMAP)(OMnO)-O-V](3+), does not occur via the well-known oxygen rebound mechanism, which has been well demonstrated in (FeO)-O-IV porphyrin pi-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.