物理化学学报 >> 2003, Vol. 19 >> Issue (04): 338-341.doi: 10.3866/PKU.WHXB20030412

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二氯甲基硅烷醇解的量化计算

李凤仪;徐文媛;余军文   

  1. 南昌大学应用化学研究所，南昌　330047；华南理工大学化工学院，广州　510640
  • 收稿日期:2002-08-30 修回日期:2002-11-05 发布日期:2003-04-15
  • 通讯作者: 李凤仪 E-mail:fy-Li@sohu.com

Quantum Chemistry Calculation on the Alcoholysis of Dichloromethylsilane

Li Feng-Yi;Xu Wen-Yuan;Yu Jun-Wen   

  1. Institute of Applied Chemistry, Nanchang University, Nanchang　330047;Institute of Chemical Engineering, South China University of Technology, Guangzhou　510640
  • Received:2002-08-30 Revised:2002-11-05 Published:2003-04-15
  • Contact: Li Feng-Yi E-mail:fy-Li@sohu.com

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摘要： 采用溶剂法和B3LYP/6-31G(d)基组研究了甲基含氢二氯硅烷的醇解反应.结果表明，反应分二步进行，其一步和二步醇解均为放热反应，并得出了反应的最佳温度、醇与硅烷的最佳配比、最佳进样方式、主反应和副反应的活化能及其可能的反应途径曲线.计算结果和实验结果较为一致.

关键词: 二氯甲基硅烷, 醇解, B3LYP/6-31G(d), 密度泛函理论

Abstract: The alcoholysis of dichloromethylsilane has been studied experimentally and theoretically, the first and the second step both are cooperating exothermic processes. The best reaction temperature (30 ℃), the best proportion of ethanol and dichloromethylsilane(1.8), the best mode of dropping(ethanol dropping into the solvent of dichloromethylsilane), the activation energies(72.51 and 90.29 kJ•mol－1 for main reactions, 182.6 kJ•mol－1 for side-reaction) are obtained. The reaction pathway of the main reaction is shown in Fig.1. The results of the calculation are in consistent with those of the experiments.

Key words: Dichloromethylsilane, Alcoholysis, B3LYP/6-31(d), Density functional theory