Reactivity of Alkynyl Metal Carbenoids: DFT Study on the Pt-Catalyzed Cyclopropanation of Propargyl Ester Containing 1,3-Diynes

[摘要]：DFT/M06 calculations were performed to investigate the mechanism of the Pt-catalyzed intermolecular cyclopropanation of propargyl ester containing diynes with styrene. The results show that the alkynyl Pt-carbenoid formed from proximal activation of the diyne is a more favorable productive intermediate for cyclopropanation, which occurs preferentially at the distal sp-hybridized carbon via an S(N)2'-type olefin addition. Notably, the widely accepted [1,3]-metallotropic shift of such an alkynyl metal carbenoid is found to be energetically demanding.

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