Density Functional Theory Study of Mechanism of Cycloaddition Reaction Between Dimethyl-Silylene Carbene and Acetone |
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Authors: | Xiu-hui Lu Ping-ping Xiang Le-yi Shi Jun-feng Han Zhen-Xia Lian |
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Affiliation: | School of Chemistry and Chemical Engineering, University of Ji'nan, Ji'nan 250022, China |
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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. |
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Keywords: | Dimethyl-silylene carbene Reaction mechanism Potential energy surface |
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