Theoretical investigation on functionalization of alkanes by a rhodium complex catalyst

Xiaohong Wan, Xiaojing Wang, Yi Luo, Seiichi Takami, Momoji Kubo, Akira Miyamoto

研究成果: Article査読

54 被引用数 (Scopus)

抄録

A theoretical study has been carried out for the detailed mechanism of Rh-catalyzed alkane borylation reaction with the density functional methods of B3LYP and B3PW91 and the MP2 methods. The pathway of the reaction has been shown to proceed via two steps: (a) formation of the reactive boryl intermediate; (b) C-H bond activation and B-C bond formation. Although the geometries and energetics derived from the three methods differ dramatically, they give a consistent prediction of the preference of the oxidative addition and reductive elimination pathway for the alkane functionalization by the Rh-complex catalyst.

本文言語English
ページ(範囲)3703-3708
ページ数6
ジャーナルOrganometallics
21
18
DOI
出版ステータスPublished - 2002 9 2

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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