Journal
CHEMICAL COMMUNICATIONS
Volume 52, Issue 5, Pages 904-907Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5cc08734a
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Funding
- NRF of Korea through the CRI [NRF-2012R1A3A2048842]
- GRL [NRF-2010-00353]
- MSIP [NRF-2013R1A1A2062737]
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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.
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