Previous experimental results revealed that the C-H bond activation reaction by a synthetic trans-dioxo MnV porphyrin complex, [(TF4TMAP)OMnVO]3+, does not occur via the well-known oxygen rebound mechanism, which has been well demonstrated in FeIVO 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.
Bibliographical noteFunding Information:
The authors acknowledge financial support from the NRF of Korea through the CRI (NRF-2012R1A3A2048842 to W. N.), GRL (NRF-2010-00353 to W. N.) and MSIP (NRF-2013R1A1A2062737 to K.-B. C.).
© The Royal Society of Chemistry.