Density Functional Theory Study of Mechanism of Cycloaddition Reaction Between Dimethyl-Silylene Carbene and Acetone  

用密度泛函理论研究二甲基亚硅基卡宾与丙酮环加成反应机理

作　　者：卢秀慧[1] 向萍萍[1] 时乐义[1] 韩军锋[1] 廉贞霞[1] 

机构地区：[1]济南大学化学化工学院,济南250022

出　　处：《Chinese Journal of Chemical Physics》2010年第2期169-174,I0001,共7页化学物理学报（英文）

摘　　要：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.

关 键 词：Dimethyl-silylene carbene Reaction mechanism Potential energy surface 

分 类 号：O[理学]