摘要
采用量子化学中的ＡＭ１方法研究了单重态二碘代乙叉重排反应的机理。结果发现，该重排反应经过一个三元环过渡态，反应的能势为２５．８ｋＪ／ｍｏｌ。根据计算结果，详细研究了该反应的热力学及动力学函数，结果表明该反应是放热反应，放出的热量约为２５０ｋＪ／ｍｏｌ；该反应的Ａ因子稍小于１０１３ｓ－１，是典型的单分子反应。由于反应的平衡常数和速度常数都很大，故Ｉ２Ｃ＝Ｃ：一旦生成就立即转变为ＩＣ≡ＣＩ。
The mechanism of the rearrangement reaction of singlet diiodovinylidene has been studied using AM1 method of quantum chemistry. The result shows that the transition state of the rearrangement reaction is a threemember ring structure. According to the results of AM1, the thermodynamic and kinetic properties of the rearrangement reaction have been calculated, the results shows that this reaction is exothermic and the heat is about 250kJ/mol.\;
基金
国家自然科学基金
关键词
单重态
二碘代乙叉
重排反应
反应机理
AM1, I2C=C: , ICCI, mechanism of the reaction, thermodynamic properties, kinetic properties
