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| M1和M3歧化反应的理论研究-Ⅱ.BCl3的催化作用 | |
| 引用本文： | 徐文媛,陈赟,何忠义,李凤仪,洪三国. M1和M3歧化反应的理论研究-Ⅱ.BCl3的催化作用[J]. 浙江大学学报(理学版), 2005, 32(1): 75-78 |
| 作者姓名： | 徐文媛 陈赟 何忠义 李凤仪 洪三国 |
| 作者单位： | 1. 华东交通大学,基础科学学院,江西,南昌,330013 2. 浙江大学,药学院药物信息研究所,浙江,杭州,310027 3. 南昌大学应用化学研究所,江西,南昌,330047 |
| 摘 要： | 将工业废料一甲基三氯硅烷通过歧化反应转化为用途广且用量大的有机硅单体(二甲基二氯硅烷)是一种较好方法.笔者曾经对该反应的机理做过前期研究.本文用DFT方法对BCl3催化的该歧化反应进行了理论计算,得出了各物质的几何构型参数;对过渡态作了振动分析,并得出了反应的IRC途径曲线.这一切能较好解释BCl3的催化作用. |
| 关 键 词： | 二甲基二氯硅烷 歧化 |
| 文章编号： | 1008-9497(2005)01-075-04 |
| 修稿时间： | 2004-04-08 |
Theoretic study on the redistribution of M1 and M3 catalyzed by BCl3 |
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| XU Wen-yuan,CHEN Yun,HE Zhong-yi,LI Feng-yi,HONG San-guo. Theoretic study on the redistribution of M1 and M3 catalyzed by BCl3[J]. Journal of Zhejiang University(Sciences Edition), 2005, 32(1): 75-78 | |
| Authors: | XU Wen-yuan CHEN Yun HE Zhong-yi LI Feng-yi HONG San-guo |
| Affiliation: | XU Wen-yuan~1,CHEN Yun~2,HE Zhong-yi~1,LI Feng-yi~3,HONG San-guo~1 |
| Abstract: | Redistribution is a good method to transform industrial waste (trichloromethyl silane) into dichlorodimethyl silane (which is the most widely used monomer of organic silicon). Concerning the mechanism of this reaction. It is did that its preliminary research of before. Theoretical calculation DFT method was used to study the catalysis for BCl_3. The geometric parameters of each material were gained. Vibration analyses were studied for each transition state and the curves of IRC pathway were obtained likewise. It is reasonable that all these explain this reaction mechanism. |
| Keywords: | BCl 3 DFT |
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