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Citation: Li Feng-Yi, Xu Wen-Yuan, Yu Jun-Wen. Quantum Chemistry Calculation on the Alcoholysis of Dichloromethylsilane[J]. Acta Physico-Chimica Sinica, ;2003, 19(04): 338-341. doi: 10.3866/PKU.WHXB20030412 shu

Quantum Chemistry Calculation on the Alcoholysis of Dichloromethylsilane

1.
Institute of Applied Chemistry, Nanchang University, Nanchang　330047;Institute of Chemical Engineering, South China University of Technology, Guangzhou　510640

Received Date: 30 August 2002
Available Online: 15 April 2003

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.
- Dichloromethylsilane;Alcoholysis;B3LYP/6-31(d);Density functional theory
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