自由基-分子加成反应活性的量子化学研究

Study on the Reactivity of Radical - Molecular Addition Reaction Using Quantum Method

利用MNDO半经验量化方法对一系列氟取代烯烃进行了计算,并用广义微扰理论对计算结果进行了处理,发现该类烯烃与自由基加成反应的活化能与相应反应的二级微扰能之间存在着良好的线性关系,同时对影响反应活性的一些因素作了初步的探讨.

In this paper, the reactivity of radical- molecular addition reaction was studied in terms of MNDO semi - empirical method and the generalized perturbation theory. It is found that a good relationship exists between the second perturbation energy and the activation energy. In addition, the factors affecting the reaction reactivity were also discussed.