对 17种酚类化合物用半经验量子化学方法AM1计算了表征OH解离能的参数△HOF值 ,即酚类化合物与其经抽氢反应产生的自由基的生成热之差。经过与实验测定的 17种酚类化合物的OH解离能比较 ,评价了AM1方法在计算△HOF值方面的有效性。发现AM1计算的△HOF值与OH解离能有很好的相关性 (r =0 .94 95 ) ,优于经验方法 ,比如加和规则对OH解离能的预测。虽然AM1方法在计算间位取代基对OH解离能的贡献方面是无效的 ,但将它用于计算解离能类的参数以预测抗氧化剂活性还是可行的。 The △ HOF value, which characterizes the OH dissociation energy, was calculated for the 17 phenolic compounds by semiempirical quantum chemical method AM1, which is the difference between the phenolic compounds and the free radicals generated by the hydrogen abstraction reaction. After comparing the OH dissociation energies of the 17 phenolic compounds measured experimentally, the effectiveness of the AM1 method in the calculation of ΔHFO values ​​was evaluated. It was found that △ HOF calculated by AM1 has a good correlation with OH dissociation energy (r = 0.9495), which is better than empirical methods, such as the addition rule and the prediction of OH dissociation energy. Although the AM1 method is ineffective in calculating the contribution of meta substituents to OH dissociation energy, it is still feasible to use it to calculate the parameters of the dissociation energy class to predict antioxidant activity.