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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.
The industrial waste methyltrichlorosilane by disproportionation reaction into a wide range of uses and large amount of silicone monomer (dimethyldichlorosilane) is a better method .I have done the reaction mechanism of the previous study In this paper, the DFT method was used to calculate the disproportionation reaction catalyzed by BCl3, and the geometric configuration parameters of each material were obtained. The vibrational state of the transition state was analyzed and the IRC route of the reaction was obtained. Good to explain the catalytic role of BCl3.