Ab initio Study of Mechanism of Cycloaddition Reaction between Germylene Silylene (H2GeSi:) and Acetone |
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Authors: | Xiuhui Lu Junfeng Han Yongqing Li Zhina Wang |
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Affiliation: | School of Chemistry and Chemical Engineering, University of Jinan, Jinan, Shandong 250022, China |
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Abstract: | The mechanism of the cycloaddition reaction between singlet germylene silylene (H2GeSi:) and acetone has been investigated with CCSD(T)/6‐31G*//MP2/6‐31G* 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 (‐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. Simultaneously, the ring strain of the four‐membered ring silylene with Ge makes it isomerize to a twisted four‐membered ring product. |
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Keywords: | germylene silylene cycloaddition reaction potential energy surface |
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