标题：DFT study on Pt(II)-catalyzed tandem reaction of propargylic ester
作者：Han, Ling-Li; Liu, Tao
作者机构：[Han, Ling-Li; Liu, Tao] Jining Univ, Dept Chem & Chem Engn, Qufu 273155, Shandong, Peoples R China.; [Liu, Tao] Shandong Univ, Sch Chem & Chem Engn 更多
通讯作者地址：[Liu, T]Jining Univ, Dept Chem & Chem Engn, Qufu 273155, Shandong, Peoples R China.
来源：COMPUTATIONAL AND THEORETICAL CHEMISTRY
关键词：Propargylic ester; Pt(II)-catalyst; DFT
摘要：The mechanism of P(II)-catalyzed tandem reaction of propargylic ester has been studied using DFI calculations. Solvent effect on the reaction was explored using calculations that included a polarizable continuum model (PCM) for the solvent of toluene. Our theoretical calculations provide a mechanistic detail about the tandem reaction. Our calculated results suggest that the four-membered ring has been formed in IM3, which is different with intermediates state (III) proposed by She et al. The four-membered ring opening is the rate-determining step with a barrier of 18.31 kcal/mol. The computational results are consistent with the experimental observations of She et al. (C) 2012 Elsevier B.V. All rights reserved.