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 journalArticlepeer-review

37 Scopus citations

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
StatePublished - Apr 2006

Keywords

  • Alkane hydroxylation
  • Cytochrome P450
  • Density functional theory
  • High-valent iron(IV)-oxo porphyrin
  • Push effect

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