【摘要】 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。更多还原

【Abstract】 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(~5X) are obtained,i.e.Pka=6.9503-0.3148~5X,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.更多还原