Abstraction of the hydrogen atom of methane by iron-oxo species

The concerted reaction path is energetically more favorable

研究成果: ジャーナルへの寄稿記事

106 引用 (Scopus)

抄録

Two kinds of H-atom abstractions from methane by iron-oxo complexes with different charges are discussed from density functional theory calculations. A concerted H-atom abstraction via a four-centered transition state is shown to be energetically more favorable than a direct H-atom abstraction via a transition state with a linear C-H-O array. Iron-(IV)-oxo complexes appear to be the most effective for the cleavage of the C-H bond of alkanes in the concerted mechanism, which is rationalized from qualitative orbital interaction analyses. The results of this paper support the establishment of the two-step concerted mechanism that we have proposed for alkane hydroxylations by iron-oxo species. The proposed reaction mechanism may have relevance to our understanding of some catalytic and enzymatic processes concerning alkane hydroxylations if coordinatively unsaturated transition-metal oxides are responsible for such important chemical reactions.

元の言語英語
ページ(範囲)2825-2831
ページ数7
ジャーナルOrganometallics
17
発行部数13
DOI
出版物ステータス出版済み - 6 22 1998
外部発表Yes

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Alkanes
Methane
alkanes
Hydrogen
hydrogen atoms
Hydroxylation
methane
Iron
iron
Atoms
atoms
Oxides
Transition metals
Density functional theory
metal oxides
Chemical reactions
cleavage
chemical reactions
transition metals
density functional theory

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

これを引用

Abstraction of the hydrogen atom of methane by iron-oxo species : The concerted reaction path is energetically more favorable. / Yoshizawa, Kazunari; Shiota, Yoshihito; Yamabe, Tokio.

:: Organometallics, 巻 17, 番号 13, 22.06.1998, p. 2825-2831.

研究成果: ジャーナルへの寄稿記事

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