直接合成三乙氧基硅烷的理论研究

Theoretical Study on the Direct Synthesis of Triethoxyl Silane

计算了直接用硅粉在铜催化下制备三乙氧基硅烷的反应机理,研究表明反应为一放热过程,反应速控步的活化能为145.790kJ.mol-1.全优化计算和零点能校正后的结果一致.

The mechanism of the direct synthesis of silicone powder in producing triethoxyl silane catalyzed by copper has been calculated.The results gained have shown that the reactions are exothermic.The activation energy of the rate-determining-step is 145.790kJ·mol^(-1).The optimized results accord with those revised by zero-point energy.