Abstraction of the hydrogen atom of methane by iron-oxo species: The concerted reaction path is energetically more favorable

研究成果: Contribution to journalArticle査読

107 被引用数 (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.

本文言語英語
ページ(範囲)2825-2831
ページ数7
ジャーナルOrganometallics
17
13
DOI
出版ステータス出版済み - 6 22 1998
外部発表はい

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

フィンガープリント 「Abstraction of the hydrogen atom of methane by iron-oxo species: The concerted reaction path is energetically more favorable」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル