取代苯甲酸酸性Pka的分子拓扑研究

Molecular Topological Research on the Pka Values for Substituted Benzene Carbonic Acid

基于元素的A llen电负性,原子成σ键的电子数,原子直接键连的氢原子数目和原子形成离域键时所提供的Pz电子数,建立了一种分子拓扑指数(5X)。它与33种取代苯甲酸酸性Pka的线性方程为:Pka=6.9503-0.31485X。结果表明,5X具有良好的结构选择性和性质相关性,可用于预测其他取代苯甲酸性Pka值。

On the elemental electronegative, bonded electron number and p electron number of atons, one new molecular topological index （ ^5X） is developed for research on the Pka values of substiuted benzene carbonic acid and the molecular topological index （ ^5 X） are obtained, i. e. Pka = 6.9503 - 0.3148^5 X, r= 0. 9991. It is concluded that the indexes near good structure selectivity and property relativity. It can be extended to predict the Pka values of other substituted benzene carbonic acid.