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 

作者机构：School of Chemistry and Chemical Engineering University of Jinan Jinan Shandong 250022 China 

出 版 物：《Chinese Journal of Chemistry》 (中国化学（英文版）)

年 卷 期：2011年第29卷第9期

页      面：1969-1974页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

主　　题：germylene silylene cycloacldition reaction potential energy surface 

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.