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Density Functional Theory Study of Mechanism of Cycloaddition Reaction Between Dimethyl-Silylene Carbene and Acetone
Xiu-hui Lu*,Ping-ping Xiang,Le-yi Shi,Jun-feng Han,Zhen-Xia Lian
Author NameAffiliationE-mail
Xiu-hui Lu* School of Chemistry and Chemical Engineering, University of Ji'nan, Ji'nan 250022, China lxh@ujn.edu.cn 
Ping-ping Xiang School of Chemistry and Chemical Engineering, University of Ji'nan, Ji'nan 250022, China  
Le-yi Shi School of Chemistry and Chemical Engineering, University of Ji'nan, Ji'nan 250022, China  
Jun-feng Han School of Chemistry and Chemical Engineering, University of Ji'nan, Ji'nan 250022, China  
Zhen-Xia Lian School of Chemistry and Chemical Engineering, University of Ji'nan, Ji'nan 250022, China  
Abstract:
The mechanism of the cycloaddition reaction between singlet dimethyl-silylene carbene and acetone has been investigated with density functional theory, From the potential energy profile, it can be predicted that the reaction has two competitive dominant reaction pathways. The presented rule of this reaction: the [2+2] cycloaddition effect between the πorbital of dimethyl-silylene carbene and the π orbital of π-bonded compounds leads to the formation of a twisty four-membered ring intermediate and a planar four-membered ring product; The unsaturated property of C atom from carbene in the planar four-membered ring product,resulting in the generation of CH3-transfer product and silicic bis-heterocyclic compound.
Key words:  Dimethyl-silylene carbene, Reaction mechanism, Potential energy surface
FundProject:
Density Functional Theory Study of Mechanism of Cycloaddition Reaction Between Dimethyl-Silylene Carbene and Acetone
卢秀慧*,向萍萍,时乐义,韩军锋,廉贞霞
摘要:
用密度泛函理论研究了单重态二甲基亚硅基卡宾与丙酮环加成反应的反应机理,势能面结果表明该反应有两条相互竞争的主反应通道. 反应规律为:二甲基亚硅基卡宾中的π轨道与π键化合物中π轨道的[2+2]环加成作用造成了扭曲四员环中间体和平面四员环产物的形成;平面四员环产物中卡宾C原子的不饱和性,导致了甲基迁移产物和硅杂双环化合物的生成.
关键词:  二甲基亚硅基卡宾,反应机理,势能面
DOI:10.1088/1674-0068/23/02/169-174
分类号: