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:Liu, T
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
出版年:2012
卷:993
页码:125-130
DOI:10.1016/j.comptc.2012.05.043
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.
收录类别:SCOPUS;SCIE
WOS核心被引频次:1
Scopus被引频次:1
资源类型:期刊论文
原文链接:https://www.scopus.com/inward/record.uri?eid=2-s2.0-84863881986&doi=10.1016%2fj.comptc.2012.05.043&partnerID=40&md5=91dcd414e74a78b5560a6e276562e0c1
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