Density Functional Study of the Insertion and Ring-Opening Mechanism of MCP over Cp2LaH and Cp2LuH Catalysts

Yi Luo; Parasuraman Selvam; Akira Endou; Momoji Kubo; Akira Miyamoto

doi:10.1021/ja036636i

Density Functional Study of the Insertion and Ring-Opening Mechanism of MCP over Cp₂LaH and Cp₂LuH Catalysts

Yi Luo, Parasuraman Selvam, Akira Endou, Momoji Kubo, Akira Miyamoto

Research output: Contribution to journal › Article › peer-review

17 Citations (Scopus)

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.

Original language	English
Pages (from-to)	16210-16212
Number of pages	3
Journal	Journal of the American Chemical Society
Volume	125
Issue number	52
DOIs	https://doi.org/10.1021/ja036636i
Publication status	Published - 2003 Dec 31

ASJC Scopus subject areas

Catalysis
Chemistry(all)
Biochemistry
Colloid and Surface Chemistry

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AU - Luo, Yi

AU - Selvam, Parasuraman

AU - Endou, Akira

AU - Kubo, Momoji

AU - Miyamoto, Akira

PY - 2003/12/31

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AB - 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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