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