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

Ab initio Study of Mechanism of Cycloaddition Reaction be- tween Germylene Silylene (H2Ge=Si:) and Acetone
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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.
出处 《Chinese Journal of Chemistry》 SCIE CAS CSCD 2011年第9期1969-1974,共6页 中国化学(英文版)
关键词 germylene silylene cycloacldition reaction potential energy surface germylene silylene, cycloacldition reaction, potential energy surface
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