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从理论上研究了类硅烯H2SiLiF的三元环构型为反应物的二聚反应2H2SiLiF→H2SiSiH2+2LiF。在MP2/6-31G(d)和QCISD(T)/6-31G(d)水平下的计算结果表明,H2SiLiF的二聚反应经过两个阶段:阶段I,先形成过渡态TS1,经过中间体Int,形成一个四元环的中间产物Pro1,同时消去一个LiF;阶段Ⅱ,Pro1继续反应形成过渡态TS2,进而解离生成产物H2SiSiH2和一个LiF。从能量上看,反应易停留在中间产物阶段。本文对反应物、过渡态以及产物的结构、稳定性等方面进行了讨论,很好解释了实验结果。
The three-membered ring structure of silylene H2SiLiF has been studied theoretically as the dimerization reaction 2H2SiLiF → H2SiSiH2 + 2LiF. The calculated results at the MP2 / 6-31G (d) and QCISD (T) / 6-31G (d) levels indicate that the dimerization of H2SiLiF proceeds through two stages: Stage I, which forms the transition state TS1 first, Int, forming a four-membered ring intermediate Pro1, while eliminating a LiF; Phase Ⅱ, Pro1 continue to react to form transition state TS2, and then dissociate to produce the product H2SiSiH2 and a LiF. From the energy point of view, the reaction tends to stay in the intermediate stage. In this paper, the reactants, transition states and the structure of the product, stability, etc. were discussed, a good explanation of the experimental results.