In this paper, CNDO/2 and supermolecule approach were used to study the relationship between electronic structures and the substituted group effect for substituted acetic acids in aqueous solution.

• 本文应用量子化学理论、超分子方法和CNDO／2计算方法，结合回归分析研究水溶液中取代乙酸的取代基效应与分子的电子结构的关系。并分析在水溶液中取代基效应被削弱的原因。