Theoretical Study of the Mechanism of Cycloaddition Reaction between Silylene Silylene （H2Si=Si：） and Acetone  

作　　者：汪智娜 时乐义 李永庆 卢秀慧 

机构地区：[1]School of Chemistry and Chemical Engineering,University of Jinan,Jinan,Shandong 250022,China

出　　处：《Chinese Journal of Chemistry》2012年第3期675-680,共6页中国化学（英文版）

摘　　要：The mechanism of the cycloaddition reaction between singlet silylene silylene （H2Si = Si：） and acetone has been investigated with the CCSD （T）//MP2/6-31 G＊ method, According to the potential energy profile, it can be predicted that the reaction has two competitive dominant reaction channels. The present rule of this reaction is that the [2 ＋ 2] cycloaddition reaction of the two ^-bonds in silylene silylene （H2Si=Si：） and acetone leads to the formation of a four-membered ring silylene （E3）. Because of the unsaturated property of Si： atom in E3, it further reacts with ace- tone to form a silicic bis-heterocyclic compound （P7）. Simultaneously, the ring strain of the four-membered ring silylene （E3） makes it isomerize to a twisted four-membered ring product （P4）.The mechanism of the cycloaddition reaction between singlet silylene silylene （H2Si = Si：） and acetone has been investigated with the CCSD （T）//MP2/6-31 G＊ method, According to the potential energy profile, it can be predicted that the reaction has two competitive dominant reaction channels. The present rule of this reaction is that the [2 ＋ 2] cycloaddition reaction of the two ^-bonds in silylene silylene （H2Si=Si：） and acetone leads to the formation of a four-membered ring silylene （E3）. Because of the unsaturated property of Si： atom in E3, it further reacts with ace- tone to form a silicic bis-heterocyclic compound （P7）. Simultaneously, the ring strain of the four-membered ring silylene （E3） makes it isomerize to a twisted four-membered ring product （P4）.

关 键 词：silylene silylene （H2Si = Si：） cycloaddition reaction potential energy profile 

分 类 号：O626[理学—有机化学] O643.12[理学—化学]