【摘要】 本文用量子化学从头计算方法研究了丙酮溴化反应的活性中间体——异丙醇正碳离子的内旋转势能面及电荷分布,得到了异丙醇正碳离子的稳定结构,讨论了各种构型(有不同的∠COH 及甲基旋转角)的位能变化和甲基上三个氢原子电荷分布的改变。更多还原

【Abstract】 The potential energy surface and net charge distribution of the reactive intermediate—2-propynol cation in the reaction of the bromination of aqueous acetone have been studied by ab initio calculation.The structure of stable in- termediate state is obtained.The changes of potential energy of the system with different configurations as well as the change of charge distribution on three hydrogen atoms of methyl group have been discussed.更多还原