论文部分内容阅读
用内禀反应坐标(IRC)法对CH_3N势能面上的单分子重排反应途径进行了微观动力学解析。在RHF/4—31G水平上确定了甲亚胺、氮甲基、氨基卡宾以及甲亚胺向氮甲基和氨基卡宾转化的两个1,2—H迁移反应过渡态的平衡几何构型和总能量,得到了这两个反应过程的活化能、反应热、活化熵和频率因子等物理量,计算结果表明:甲亚胺分子是CH_3N分子体系在RHF/4—31G势能面上的最稳定结构;由甲亚胺的热异构化反应过程来生成氯基卡宾和氮甲基分子几乎是不可能的。
The intrinsic kinetic coordinate (IRC) method was used to analyze the single molecular rearrangement reaction pathway on the potential surface of CH_3N. The equilibrium geometries of the transition states of the two 1,2-H transitions of azomethine, azamethine, amino-carbene and azomethine to azamethine and amino-carbene were determined at the RHF / 4-31G level and The total energy, the activation energy, reaction heat, activation entropy and frequency factor of the two reaction processes were obtained. The calculated results show that the azinimine molecule is the most stable structure of the CH 3 N molecular system on the RHF / 4-31G potential surface ; It is almost impossible to generate chloro-carbene and azamethine molecules by the thermal isomerization reaction of azomethine.