Ab initio Study of Mechanism of Cycloaddition Reaction be- tween Germylene Silylene （H2Ge=Si：） and Acetone  

作　　者：Lu, Xiuhui Han, Junfeng Li, Yongqing Wang, Zhina 

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

出　　处：《Chinese Journal of Chemistry》2011年第9期1969-1974,共6页中国化学（英文版）

摘　　要：The mechanism of the cycloaddition reaction between singlet germylene silylene （H2Ge =Si：） and acetone has been investigated with CCSD（T）/6-31G＊//MP2/6-31 G＊ method. From the potential energy profile, we could predict 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 π-bonds in germylene silylene and acetone generates a four-membered ring silylene with Ge. Because of the unsaturated property of Si atom in the four-membered ring silylene with Ge, it could further react with acetone, resulting in the generation of a bis-heterocyclic compound with Si and Ge. Simul- taneously, the ring strain of the four-membered ring silylene with Ge makes it isomerize to a twisted four-membered ring product.The mechanism of the cycloaddition reaction between singlet germylene silylene （H2Ge =Si：） and acetone has been investigated with CCSD（T）/6-31G＊//MP2/6-31 G＊ method. From the potential energy profile, we could predict 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 π-bonds in germylene silylene and acetone generates a four-membered ring silylene with Ge. Because of the unsaturated property of Si atom in the four-membered ring silylene with Ge, it could further react with acetone, resulting in the generation of a bis-heterocyclic compound with Si and Ge. Simul- taneously, the ring strain of the four-membered ring silylene with Ge makes it isomerize to a twisted four-membered ring product.

关 键 词：germylene silylene cycloacldition reaction potential energy surface 

分 类 号：O626[理学—有机化学] O643.12[理学—化学]