【摘 要】
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The mechanism of the Sakurai-Hosomi allylation reaction between isatin as well as ketoimine with allyltrimethylsilane in the presence of Hg(ClO4)2 has been investigated using density functional theory
【机 构】
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Institute of Theoretical and Computational Chemistry,Key Laboratory of Mesoscopic Chemistry of MOE,S
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The mechanism of the Sakurai-Hosomi allylation reaction between isatin as well as ketoimine with allyltrimethylsilane in the presence of Hg(ClO4)2 has been investigated using density functional theory B3LYP method and solvent PCM model.Our calculations show that the allylation reaction proceeds via a dual activation of both the electrophilic isatin and nucleophilic allylsiane.The role of Hg(ClO4)2 is not to activate isatin directly but acts as an initiator for the production of the catalytic species TMSX and of the more active allylic reagent,diallylmercury.Our theoretical results are consistent with experimental observations [1] and present deep insights into the mechanism of the reaction and the role of Hg(Ⅱ)salt.
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