| 2-硅萘与2,3-二甲基丁二烯的杂Diels-Alder反应的理论研究 |
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| 引用本文： | 王岩,曾小兰,祝丽丽. 2-硅萘与2,3-二甲基丁二烯的杂Diels-Alder反应的理论研究[J]. 化学研究与应用, 2011, 23(1): 66-71 |
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| 作者姓名： | 王岩 曾小兰 祝丽丽 |
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| 作者单位： | 信阳师范学院化学化工学院,河南,信阳,464000 |
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| 基金项目： | 河南省基础与前沿技术研究计划，信阳师范学院青年骨干教师资助计划项目 |
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| 摘 要： | 采用密度泛函B3LYP/6-311G**方法研究了2-硅萘作为亲二烯体与2,3-二甲基丁二烯的杂Diels-Alder反应的微观机理、势能剖面、取代基效应及溶剂效应,并与硅苯参与的类似反应进行了比较.计算结果表明,所研究反应均以协同非同步的方式进行,且C-Si键总是先于C-C键形成.发生在C1-Si2位上的反应中两个新...
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| 关 键 词： | 2-硅萘 2,3-二甲基丁二烯 杂Diels-Alder反应 反应机理 密度泛函理论 |
Theoretical study of hetero-Diels-Alder reactions between 2-silanaphthalenes and 2,3-dimethyl-butadiene |
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| WANG Yan,ZENG Xiao-lan,ZHU Li-li. Theoretical study of hetero-Diels-Alder reactions between 2-silanaphthalenes and 2,3-dimethyl-butadiene[J]. Chemical Research and Application, 2011, 23(1): 66-71 |
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| Authors: | WANG Yan ZENG Xiao-lan ZHU Li-li |
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| Affiliation: | WANG Yan,ZENG Xiao-lan,ZHU Li-li(College of Chemistry and Chemical Engineering,Xinyang Normal University,Xinyang 464000,China) |
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| Abstract: | Density functional theory(DFT)-B3LYP/6-311G** method was used to study the mechanism,potential energy surface,substituent effect and solvent effect of hetero-Diels-Alder reactions of 2-silanaphthalenes as dienophiles with 2,3-dimethyl-butadiene,and the obtained results were compared with those of silabenzenes studied previously.The results show that all of studied reactions proceed in a concerted but nonsynchronous way and the formations of C-Si bond always keep ahead the formation of C-C bond.The reactions... |
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| Keywords: | 2-silanaphthalenes 2 3-dimethyl-butadiene hetero-Diels-Alder reaction reaction mechanism DFT |
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