芳香烃在简单盐水溶液中ks值的计算
CALCULATION OF ks FOR AROMATIC HYDROCARBONS IN SIMPLE SALT SOLUTION
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摘要: 运用分子拓外理论探讨了芳香烃在简单盐水溶液中盐效应常数ks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,也计算了盐效应常数ks的各种理论值,并与实验值进行了比较,证实了新方法的计算值最接近实际.Abstract: An approach based on the molecular topology is used to study the quantitative relationship between salt effeet constant of five aromatic hydrocarbons in the simple salt solution and its molecular structure. Their results are compared with the calculated results of Debye-McAulay (DMT) and Conway-Desnogers-Smith electrostatic theories (CDST), Mcdevit-Long internal pressure theory (IPT) and modified internal pressure theory (XIPT). It is verified that the new model approximates to the experimental value better.
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Key words:
- salt effect /
- topology index /
- aromatic hydrocarbon /
- salt solution
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