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.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Organic Chemistry
- Inorganic Chemistry