摘要
用RHF／6-31G*解析梯度方法研究了单重态二氟硅烯与乙烯环加成反应的机理，并用统计热力学方法和过渡态理论计算了该反应在不同温度下的热力学函数的变化和动力学性质．结果表明，此反应历程由两步组成：（1）二氟硅烯与乙烯生成了一中间配合物，是一无势垒的放热反应;（2）中间配合物异构化为了产物二氟硅杂环丙烷，此步势垒经零点能校正后为150.39kJ／mol（MP2／6-31G*
The mechanism of cycloaddition reaction of singlet Difluorosilylene with ethylene has been studied by RHF/6-31G gradient method. We have also calculated the change of thermodynamic functions and the quality of kinetic properties for reaction at different temperatures by using statistical thermodynamics method and transition-state theory. The results show that this reaction proceeds in two steps: (1) Difluorosilylene and ethylene form an intermediate complex, which is a kind of exothermal reaction with no barrier; (2) the intermediate complex isomerized to the product. The barrier for the second step is 150.39kJ/mol at MP2/6-31G*
基金
国家自然科学基金!29703003
