| 硅苯、1-硅萘及9-硅蒽的[4+4]二聚反应的比较研究 |
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| 引用本文： | 王岩,陈慧娟,王娜.硅苯、1-硅萘及9-硅蒽的[4+4]二聚反应的比较研究[J].计算机与应用化学,2011,28(11):1451-1453. |
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| 作者姓名： | 王岩 陈慧娟 王娜 |
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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资助项目(092300410207) |
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| 摘 要： | 采用密度泛函理论(DFT)在B3LYP/6-31G(d)水平上,研究硅苯、1-硅萘及9-硅蒽的4+4]二聚反应的微观机理和势能剖面,考察了反应的取代基效应和溶剂效应.计算结果表明,所研究反应均为协同反应,且2个C-Si键同步形成.随反应物分子芳香环从小到大的增加,4+4]反应在热力学和动力学上均变得越来越有利.硅苯...
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| 关 键 词： | 硅苯 1-硅萘 9-硅蒽 [4+4]二聚反应 反应机理 |
Comparative studies on the [4+4] dimerization reactions of silabenzene,1-silanaphthalene and 9-silaanthracene |
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| Wang Yan,Chen Huijuan,Wang Na.Comparative studies on the [4+4] dimerization reactions of silabenzene,1-silanaphthalene and 9-silaanthracene[J].Computers and Applied Chemistry,2011,28(11):1451-1453. |
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| Authors: | Wang Yan Chen Huijuan Wang Na |
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| Affiliation: | Wang Yan~*,Chen Huijuan and Wang Na (College of Chemistry and Chemical Engineering,Xinyang Normal University,Xinyang,464000,Henan,China) |
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| Abstract: | Density functional theory(DFT) calculation,at the B3LVP/6-31G(d) level of theory,were performed to investigate the mechanism, potential energy surface,substituent effect and solvent effect of4~+4]dimerization reactions of silabenzene,1-silanaphthalene and 9-silaanthracene.It can be found that all of studied reactions proceed in a concerted way and the formation of two C-Si bonds are synchronous. With the increase of magnitude of aromatic ring for reactant molecules,the reactions become much easier to proce... |
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| Keywords: | silabenzene 1-silanaphthalene 9-silaanthracene [4 4]dimerization reaction reaction mechanism |
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