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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (16): 1474-1478. 上一篇    下一篇

研究论文

AlCl3催化歧化制备二甲基二氯硅烷的DFT和MP2研究(II)

徐文媛*1，何忠义1，陈玉2，李凤仪3，洪三国3   

  1. （1华东交通大学化学化工系 南昌 330013)
    (2蓝星星火化工厂 永修 330319)
    (3南昌大学应用化学研究所 南昌 330047）
  • 投稿日期:2004-07-16 修回日期:2005-04-24 发布日期:2010-12-10
  • 通讯作者: 徐文媛

DFT and MP2 Study on the Redistributing Preparation of Dichlorodimethylsilane Catalyzed by AlCl3 (II)

XU Wen-Yuan*1,HE Zhong-Yi1,CHEN Yu2,LI Feng-Yi3,HONG San-Guo3   

  1. （1 Department of Chemistry and Chemical Engineering, East China Jiaotong University, Nanchang 330013)
    (2 Xinghuo Chemical Works, Bluestar Co., Yongxiu 330319)
    (3 Institute of Applied Chemistry, Nanchang University, Nanchang 330047）
  • Received:2004-07-16 Revised:2005-04-24 Published:2010-12-10
  • Contact: XU Wen-Yuan

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研究一甲基三氯硅烷与三甲基氯硅烷分别与三氯化铝作用并得到中间体后, 中间体分别与一甲基三氯硅烷和三甲基氯硅烷作用的机理, 反应的IRC (Intrinsic reaction coordinate)曲线, 各关键原子沿IRC的变化曲线及产物的理论产率. 结果发现, 中间体趋于与一甲基三氯硅烷作用生成二甲基二氯硅烷, 且三甲基氯硅烷的转化率高于一甲基三氯硅烷. 实验结果与计算结果吻合.

关键词: 二甲基二氯硅烷, 歧化, DFT, MP2

An intermediate has been gained when trichloromethylsilane and chlorotrimethylsilane reacted with aluminum chloride respectively. And the mechanism of the reaction between intermediate and trichloromethylsilane or chlorotrimethylsilane has also been gained. The IRC (Intrinsic reaction coordinate) curves of reactions and curves of varieties of key atomic distances along IRC pathway were obtained. The theoretic yield was also gained. The result shows that the intermediate would tend to react firstly with trichloromethylsilane to generate dichlorodimethylsilane. And the conversion of chlorotrimethylsilane is higher than that of trichloromethylsilane. The following experimental results accorded with those of mechanisms.

Key words: dichlorodimethylsilane, redistribution, DFT, MP2