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

Research output: Contribution to journalArticle

33 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)751-754
Number of pages4
JournalJournal of Inorganic Biochemistry
Volume100
Issue number4
DOIs
Publication statusPublished - Apr 1 2006

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Hydroxylation
Alkanes
Porphyrins
Cations
Ligands
Discrete Fourier transforms
Iron
Activation energy
Electrons
ferryl iron
hydroxide ion

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Inorganic Chemistry

Cite this

How axial ligands control the reactivity of high-valent iron(IV)-oxo porphyrin π-cation radicals in alkane hydroxylation : A computational study. / Kamachi, Takashi; Kouno, Tomohisa; Nam, Wonwoo; Yoshizawa, Kazunari.

In: Journal of Inorganic Biochemistry, Vol. 100, No. 4, 01.04.2006, p. 751-754.

Research output: Contribution to journalArticle

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