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

Kyung Bin Cho; Wonwoo Nam

doi:10.1039/c5cc08734a

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

Kyung Bin Cho, Wonwoo Nam

Chemistry & Nanoscience

Research output: Contribution to journal › Article › peer-review

13 Scopus citations

Abstract

Previous experimental results revealed that the C-H bond activation reaction by a synthetic trans-dioxo Mn^V porphyrin complex, [(TF₄TMAP)OMn^VO]³⁺, does not occur via the well-known oxygen rebound mechanism, which has been well demonstrated in Fe^IVO 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.

Original language	English
Pages (from-to)	904-907
Number of pages	4
Journal	Chemical Communications
Volume	52
Issue number	5
DOIs	https://doi.org/10.1039/c5cc08734a
State	Published - 2016

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title = "A theoretical study into a trans-dioxo MnV 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 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.",

author = "Cho, {Kyung Bin} and Wonwoo Nam",

note = "Funding 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.). Publisher Copyright: {\textcopyright} The Royal Society of Chemistry.",

year = "2016",

doi = "10.1039/c5cc08734a",

language = "English",

volume = "52",

pages = "904--907",

journal = "Chemical Communications",

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publisher = "Royal Society of Chemistry",

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T1 - A theoretical study into a trans-dioxo MnV porphyrin complex that does not follow the oxygen rebound mechanism in C-H bond activation reactions

AU - Cho, Kyung Bin

AU - Nam, Wonwoo

N1 - Funding 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.). Publisher Copyright: © The Royal Society of Chemistry.

PY - 2016

Y1 - 2016

N2 - 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.

AB - 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.

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DO - 10.1039/c5cc08734a

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VL - 52

SP - 904

EP - 907

JO - Chemical Communications

JF - Chemical Communications

IS - 5

ER -

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

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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