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本文用内禀反应坐标法(IRC)讨论了 H_3PO(RI)脱 H_2和 H_2FPO(R_2)脱 HF的1,1消除反应的机理.通过量子化学从头算和反应路径解析,得出了过渡态结构、反应势能曲线、活化能、反应热及沿反应坐标反应系的一些物理量的变化.对过渡态做了振动分析,给出了沿反应坐标分子间弹性碰撞阶段等信息.计算了沿反应的频率因子、活化熵和速率常数.得到了(Ⅱ)的消除反应较(Ⅰ)容易进行的结论.
In this paper, the mechanism of 1,1 elimination reaction of H_3PO (RI) removal H_2 and H_2FPO (R_2) removal HF was discussed by intrinsic reaction coordinate method (IRC) .According to ab initio calculations and reaction path analysis, the transition state structure , The reaction potential energy curve, the activation energy, the heat of reaction and some physical quantities along the reaction coordinate system.The vibrational analysis of the transitional state is given, and the information about the elastic collision along the coordinate of the reaction coordinate and other information is given.The frequency along the reaction Factor, activation entropy and rate constant, we get the conclusion that the elimination reaction of (Ⅱ) is easier than (Ⅰ).