芳香烃在简单盐水溶液中ks值的计算

Calculation of Salt Effect Constants ks for Aromatic Hydrocarbons in Simple Ion Aqueous Salt Solution

关键词:  盐效应  拓扑指数  芳香烃  盐溶液

Key words:  salt effect  topology index  aromatic hydrocarbon  simple ion aqueous salt solution

摘要:

运用分子拓扑理论探讨芳香烃在简单盐水溶液中盐效应常数k_s与芳香烃和盐结构之间的定量关系,提出了新的拓扑指数,给出了新的计算方法。计算盐效应常数k_s的各种理论值,并与实验值进行比较,结果表明新方法的计算值最接近实际。

Abstract:

An approach based on the molecular topology was used to study the relationship between salt effect constants of five aromatic hydrocarbons in the simple ion aqueous salt solution and its molecular structure.A quantitative relation was developed to characterize the structure property relationship and to predict the salt effect constants of five aromatic hydrocabons in the simple ion aqueous salt solution.These results were compared with the calculated results of Debye-McAulay(DMT) and Conway-Desnogers-Smith electrostatic (CDST) theories,Mcdevit-Long internal pressure theory(IPT) and modified internal pressure theory(XIPT).It is showed that the new model coincides better with the experimental value.