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