title: Density functional study of the insertion and ring-opening mechanism of MCP over Cp2LaH and Cp2LuH catalysts.
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.
authors.affiliation: Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, Aoba-yama 07, Sendai 980-8579, Japan.
authors.forename: Yi
authors.initials: Y
authors.lastname: Luo
authors.forename: Parasuraman
authors.initials: P
authors.lastname: Selvam
authors.forename: Akira
authors.initials: A
authors.lastname: Endou
authors.forename: Momoji
authors.initials: M
authors.lastname: Kubo
authors.forename: Akira
authors.initials: A
authors.lastname: Miyamoto