Ring opening of methylenecyclopropane over lanthanocene catalyst: A quantum-chemical molecular dynamics simulation study

Yi Luo; Parasuraman Selvam; Yuki Ito; Seiichi Takami; Momoji Kubo; Akira Imamura; Akira Miyamoto

doi:10.1021/om030222g

Ring opening of methylenecyclopropane over lanthanocene catalyst: A quantum-chemical molecular dynamics simulation study

Yi Luo, Parasuraman Selvam, Yuki Ito, Seiichi Takami, Momoji Kubo, Akira Imamura, Akira Miyamoto

Materials Design Division

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

33 Citations (Scopus)

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.

Original language	English
Pages (from-to)	2181-2183
Number of pages	3
Journal	Organometallics
Volume	22
Issue number	11
DOIs	https://doi.org/10.1021/om030222g
Publication status	Published - 2003 May 26

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry

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10.1021/om030222g

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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.",

author = "Yi Luo and Parasuraman Selvam and Yuki Ito and Seiichi Takami and Momoji Kubo and Akira Imamura and Akira Miyamoto",

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T1 - Ring opening of methylenecyclopropane over lanthanocene catalyst

T2 - A quantum-chemical molecular dynamics simulation study

AU - Luo, Yi

AU - Selvam, Parasuraman

AU - Ito, Yuki

AU - Takami, Seiichi

AU - Kubo, Momoji

AU - Imamura, Akira

AU - Miyamoto, Akira

PY - 2003/5/26

Y1 - 2003/5/26

N2 - 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.

AB - 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.

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U2 - 10.1021/om030222g

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JO - Organometallics

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IS - 11

ER -

Ring opening of methylenecyclopropane over lanthanocene catalyst: A quantum-chemical molecular dynamics simulation study

Abstract

ASJC Scopus subject areas

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