How axial ligands control the reactivity of high-valent iron(IV)-oxo porphyrin π-cation radicals in alkane hydroxylation: A computational study

Takashi Kamachi; Tomohisa Kouno; Wonwoo Nam; Kazunari Yoshizawa

doi:10.1016/j.jinorgbio.2006.01.007

How axial ligands control the reactivity of high-valent iron(IV)-oxo porphyrin π-cation radicals in alkane hydroxylation: A computational study

Takashi Kamachi, Tomohisa Kouno, Wonwoo Nam, Kazunari Yoshizawa

Department of Fundamental Organic Chemistry

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

36 Citations (Scopus)

Abstract

The push effect of anionic axial ligands of high-valent iron(IV)-oxo porphyrin π-cation radicals, (Porp)^{+{radical dot}}Fe^IV(O)(X) (X = OH^-, AcO^-, Cl^-, and CF₃ SO₃^-), in alkane hydroxylation is investigated by B3LYP DFT calculations. The electron-donating ability of anionic axial ligands influences the activation energy for the alkane hydroxylation by the iron(IV)-oxo intermediates and the Fe-O bond distance of the iron-oxo species in transition state.

Original language	English
Pages (from-to)	751-754
Number of pages	4
Journal	Journal of inorganic biochemistry
Volume	100
Issue number	4
DOIs	https://doi.org/10.1016/j.jinorgbio.2006.01.007
Publication status	Published - Apr 1 2006

All Science Journal Classification (ASJC) codes

Biochemistry
Inorganic Chemistry

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abstract = "The push effect of anionic axial ligands of high-valent iron(IV)-oxo porphyrin π-cation radicals, (Porp)+{radical dot}FeIV(O)(X) (X = OH-, AcO-, Cl-, and CF3 SO3-), in alkane hydroxylation is investigated by B3LYP DFT calculations. The electron-donating ability of anionic axial ligands influences the activation energy for the alkane hydroxylation by the iron(IV)-oxo intermediates and the Fe-O bond distance of the iron-oxo species in transition state.",

author = "Takashi Kamachi and Tomohisa Kouno and Wonwoo Nam and Kazunari Yoshizawa",

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T1 - How axial ligands control the reactivity of high-valent iron(IV)-oxo porphyrin π-cation radicals in alkane hydroxylation

T2 - A computational study

AU - Kamachi, Takashi

AU - Kouno, Tomohisa

AU - Nam, Wonwoo

AU - Yoshizawa, Kazunari

PY - 2006/4/1

Y1 - 2006/4/1

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AB - The push effect of anionic axial ligands of high-valent iron(IV)-oxo porphyrin π-cation radicals, (Porp)+{radical dot}FeIV(O)(X) (X = OH-, AcO-, Cl-, and CF3 SO3-), in alkane hydroxylation is investigated by B3LYP DFT calculations. The electron-donating ability of anionic axial ligands influences the activation energy for the alkane hydroxylation by the iron(IV)-oxo intermediates and the Fe-O bond distance of the iron-oxo species in transition state.

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