Ring opening of methylenecyclopropane over lanthanocene catalyst: A quantum-chemical molecular dynamics simulation study

Yi Luo, Parasuraman Selvam, Yuki Ito, Seiichi Takami, Momoji Kubo, Akira Imamura, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

32 Citations (Scopus)

Abstract

The ring opening of methylenecyclopropane (MCP) catalyzed by lanthanocene (Cp2LaH) was simulated using a novel tight-binding quantum-chemical molecular dynamics method under reaction temperature. The results indicate the formation of the Cp2LaH-MCP complex by 1,2-insertion with a subsequent hydrogen transfer followed by the ring opening of the proximal bond.

Original languageEnglish
Pages (from-to)2181-2183
Number of pages3
JournalOrganometallics
Volume22
Issue number11
DOIs
Publication statusPublished - 2003 May 26

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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