氯代苯盐水溶液中盐效应常数的定量结构性质相关研究

A QSPR Study on Salt Effect Constant of Chlorobenzene System in Aqueous Salt Solution

中文关键词:  盐效应  量子化学参数  拓扑指数  氯代苯  定量结构-性质相关(QSPR)

英文关键词:Salt effect,Quantum chemical parameters,Topology index,Chlorobenzene,Quantitive structure-property relationship(QSPR)

中文摘要:

      基于量子化学和分子拓扑理论探讨了氯代苯盐水溶液中盐效应常数ks与氯代苯和盐结构之间的定量关系，给出了新的模型方程，它能表征定量结构关系。计算了氯代苯盐水溶液盐效应常数砖的值，并与各种理论值进行了比较，证实了新模型的计算值更接近实验值。

英文摘要:

      An approach based on quanturn chemistry and the molecular topology theory was used to investigate the quantitative relationship between salt effect constants of chlorobenzene system in aqueous salt solution and the salt structure. A new model was given out which could be used to characterize the structure-property relationship. The salt effect constants of chlorobenzene system in aqueous salt solution were calculated and compared with various theoretical values. It is proven that the calculated values of the new model coincide better with the experimental values.