卤代芳烃的脂水分配系数与分子结构的定量关系

The Quantitative Relationship Between the Molecular Structures and the Hydrophobic Parameters of Halogenated Arenes

本文通过HMO法计算得到了46个卤代芳烃的部分量子化学参数,同时计算了它们的分子总表面积(TSA),以线性溶解能关系(LSER)理论为基础探讨了化合物的正辛醇/水分配系数与其分子结构间的定量关系,建立了一种良好的分配模型,该模型可准确计算出两种溶剂的表面张力之差。

The quantum chemical parameters including dipole moment and HOMO energies of 46 halo-genated arenes are calculated by the HMO method. The total surface area (TSA) of each molecule is calculated too. Based on the Linear Solvation Energy Relationships (LSER) theory, the quantitative relationship between the molecular structures and the octanol/water partition coefficients is studied, and a successful partition model is proposed. This model can accurately calculate the difference of surface tension between the two solvents.