title: A theoretical study into a trans-dioxo Mn(V) porphyrin complex that does not follow the oxygen rebound mechanism in C-H bond activation reactions.
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.
authors.affiliation: Department of Chemistry and Nano Science, Ewha Womans University, Seoul 03760, Korea. wwnam@ewha.ac.kr.
authors.forename: Kyung-Bin
authors.initials: KB
authors.lastname: Cho
authors.affiliation: Department of Chemistry and Nano Science, Ewha Womans University, Seoul 03760, Korea. wwnam@ewha.ac.kr.
authors.forename: Wonwoo
authors.initials: W
authors.lastname: Nam