Ring Opening of Methylenecyclopropane over Lanthanocene Catalyst:  A Quantum-Chemical Molecular Dynamics Simulation Study

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.