Theoretical investigation on functionalization of alkanes by a rhodium complex catalyst

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

Research output: Contribution to journalArticlepeer-review

56 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)3703-3708
Number of pages6
Issue number18
Publication statusPublished - 2002 Sep 2

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry


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