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Ab initio Study of Mechanism of Cycloaddition Reaction between Germylene Silylene (H 2 GeSi:) and Acetone
Author(s) -
Lu Xiuhui,
Han Junfeng,
Li Yongqing,
Wang Zhina
Publication year - 2011
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201180342
Subject(s) - silylene , chemistry , cycloaddition , ring (chemistry) , ring strain , acetone , singlet state , ab initio , computational chemistry , photochemistry , reaction mechanism , atom (system on chip) , silicon , organic chemistry , catalysis , excited state , physics , nuclear physics , computer science , embedded system
The mechanism of the cycloaddition reaction between singlet germylene silylene (H 2 GeSi:) 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.