Density Functional Study of the Insertion and Ring-Opening Mechanism of MCP over Cp2LaH and Cp2LuH Catalysts

Yi Luo, Parasuraman Selvam, Akira Endou, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

The insertion and ring opening of methylenecyclopropane (MCP) catalyzed by Cp2LnH (Ln = La and Lu) was investigated using DFT method. Geometries and energies of the reactants, minima, and transition states for this reaction were obtained. The present study indicates the formation of Cp2LaH-MCP complex followed by 1,2-insertion through a tetrahedral transition state with subsequent ring opening at the proximal bond via hydrogen transfer transition state resulting in the formation of the final product.

Original languageEnglish
Pages (from-to)16210-16212
Number of pages3
JournalJournal of the American Chemical Society
Volume125
Issue number52
DOIs
Publication statusPublished - 2003 Dec 31

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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