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

Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (16): 1474-1478. Previous Articles Next Articles

Original Articles

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 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

Abstract

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

Cite this article

XU Wen-Yuan*,HE Zhong-Yi,CHEN Yu²,LI Feng-Yi³,HONG San-Guo³. DFT and MP2 Study on the Redistributing Preparation of Dichlorodimethylsilane Catalyzed by AlCl₃(II)[J]. Acta Chimica Sinica, 2005, 63(16): 1474-1478.

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AlCl₃催化歧化制备二甲基二氯硅烷的DFT和MP2研究(II)

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

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AlCl3催化歧化制备二甲基二氯硅烷的DFT和MP2研究(II)