取代酚酸性pKa的分子拓扑研究  

The molecular topological research on thepKa values for substituted phenols

作　　者：舒元梯[1] 

机构地区：[1]乐山师范学院环境与生命科学系,乐山614000

出　　处：《西南民族大学学报（自然科学版）》2003年第6期674-675,共2页Journal of Southwest Minzu University(Natural Science Edition)

摘　　要：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未参与形成离域π键的孤时电子对对数，建立了一种分子拓扑指教(^4x)，它与21种取代酚酸性pKα线性方程为：11．5258-20．4052^4x=pKα。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pKα值。On the elemental electronegative, bonded electron number and lone pair electron number of atoms, one new molecular topological index (4x) is developed for research on the pKa values for 21 substituted phenols in this paper. With it, the linear relationship between the pKa values of substituted phenols and the molecular topological index (4x) are obtained, i.e. pKa=11. 5258-20.4052.4x, r=-0.9544. 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.

关 键 词：取代酚 分子拓扑指数 PAULING电负性 PKA值 计算化学 分子结构 

分 类 号：O625.31[理学—有机化学] O561.1[理学—化学]