DFT Study on the Mechanism of Nickel-Catalyzed Intermolecular [3 + 2 + 2] Cocyclization of Ethyl Cyclopropylideneacetate and Alkynes

WANG Zhihong; CHENG Caihong; AN Yanhong

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DFT Study on the Mechanism of Nickel-Catalyzed Intermolecular [3 + 2 + 2] Cocyclization of Ethyl Cyclopropylideneacetate and Alkynes

WANG Zhihong * #,CHENG Caihong,AN Yanhong

Laboratory and Institute of Elemento-Organic Chemistry, Nankai University

*Correspondence author

#Submitted by

Subject:

Funding: Specialized Research Fund for the Doctoral Program of Higher Education （No.20070055043）

Opened online:18 February 2011

Accepted by: none

Citation: WANG Zhihong,CHENG Caihong,AN Yanhong.DFT Study on the Mechanism of Nickel-Catalyzed Intermolecular [3 + 2 + 2] Cocyclization of Ethyl Cyclopropylideneacetate and Alkynes[OL]. [18 February 2011] http://en.paper.edu.cn/en_releasepaper/content/4409323

Theoretical calculations were used to explore the complete reaction mechanism of nickel-catalyzed [3+2+2] cocyclization of ethyl cyclopropylideneacetate and phenylacetylene. The lowest energy pathway is made of a series of ring-opening and closing with a C-C bond formation step as the rate-determining step of the overall reaction. The energy barrier with ZPE for this step is 16.9 kcal/mol and in agreement with the reported reaction conditions.

Keywords:DFT studies; mechanism; seven-membered ring; intermolecular cyclization; nickel-catalyzed

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