取代酚酸性PKa和取代苯胺碱PKb的分子拓扑研究

基于元素的Pauling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(4X),它与21种取代酚酸性PKa的线性方程为:PKa=12.8265-0.47014X,它与22种取代苯胺碱性PKb的线性方程为:PKb=5.8087 0.73034X.结果表明,4X具有良好的结构选择性和性质相关性,可用于预测其它取代酚酸性PKa值和取代苯胺碱性PKb值.

The Molecular Topological Research on the Pka Values for Substituted Phoenols and the Pkb Values for Substituted Benzenne Amines

On the elemental electronegative,bondid electron number and pz eletron number of atoms,one new molecular topological index (4X) is developed for research on the Pka values for 21 substituted phenols and the Pkb values for 22 substituted benzenne amines in this paper. With it, the linear relationship between the Pka values of substituted phenols and the molecular topological index(4X) are obtained, ie.Pka=12.8265-0.47014X,r=-0.9530;the linear relationship between the pkb values of subsituted benzenne amines and the molecular topological index(4X) are obtained, i.e.pkb=5.8087+0.73034X,r=0.9571,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 phenols and the Pkb values of other substituted benzenne amines.