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利用AMI半经验量化方法对一系列自由基-氟取代烯烃加成反应进行了计算,并用软硬酸碱规则的理论基础-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的反应活性(以活化能来表示)可由该理论得到很好的解释、同时发现影响反应活性的主要因素是路易斯酸碱对之间的共价作用,而静电作用的影响则非常小。另外还发现,对于本文讨论的烯烃分子,两不饱和碳原子间存在有强的相互作用
A series of free radical-fluoro substituted alkene addition reactions were calculated by semi-empirical AMI method. The calculation results were processed by generalized perturbation theory, which is based on the theory of soft and hard acid-base. It has been found that the reactivity of these olefins with free radical additions (expressed as activation energy) is well explained by this theory. It is also found that the main factor affecting the reactivity is the covalent effect of Lewis acid-base pairs. Electrostatic The effect is very small. In addition, it has also been found that for the olefins discussed in this paper, there is a strong interaction between the two unsaturated carbon atoms