含羟基或羧基化合物的氢键酸度的表达式

The expression of hydrogen-bond acidity of compounds having hydroxyl or carboxyl

研究了 70个含羟基或羧基化合物的氢键酸度 ∑αH2 与分子的均衡电负性Xeq,烷基的极化效应指数PEI以及分子中羟基氧或羧酸中羟基氧原子上的净电荷q0 之间的相关性。结果表明 ,对含醇羟基或酚羟基的化合物 ,氢键酸度∑αH2 与上述三参数存在较好的相关性 ,回归系数R可达 0 96 8;若除去其中含杂原子的化合物 ,回归系数R得到进一步提高 ,为 0 986 ;对含羧基的化合物 ,氢键酸度 ∑αH2 仅用两个参数 ,分子的均衡电负性Xeq 和氧原子上的净电荷q0 就可以得到很好的描述 ,R为 0 985。

The correlations between the overall hydrogen-bond acidities ∑αH_2 of 70 compounds of having hydroxyl or carboxyl and equalized molecular electronegtivity X_ eq , polarizability effect index of alkyl PEI and the net charge on the oxygen atom bonding with the hydrogen atom in the hydroxyl or carboxyl q_0 were studied. The results showed that for the compounds having alcoholic hydroxyl group or phenolic hydroxyl group, the overall hydrogen-bond acidities ∑αH_2 has better correlation with aforesaid three parameter, regression codfficient R is up to 0.968; for the compounds having carboxyl group, the overall hydrogen-bond acidities ∑αH_2 can be described well with two parameters, equalized molecular electronegtivity X_ eq and the net charge on the oxygen atom q_0, R is 0.985.