Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (04): 338-341.doi: 10.3866/PKU.WHXB20030412

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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

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