Abstract: The hydrophobic parameter lgP, dipole element, frontier molecular orbital energy gap and hydration energy of alkanes, alkenes and aromatic hydrocarbons were calculated with the PM3 semi-empirical quantum chemistry method.The quantitative relationships among these structure parameters and activity coefficients at infinite dilution of hydrocarbons in 1-butyl-3-methyl imidazolium hexafluorophosphate (［C₄MIM］［PF₆］)，1-allyl-3-methylimidazolium tetrafluoroborate (［AMIM］［BF₄］)，1-isobutenyl-3-methylimidazolium tetrafluoroborate (［MPMIM］［BF₄］) and ［MPMIM］［BF₄］-AgBF₄ ionic liquids were developed.The experimental activity coefficient data were in good correspondence with the correlated and predicted results using quantitative structure-property relationship(QSPR) models.At the same time, the interfacial tensions of solutes with ［C₄MIM］［PF₆］were measured.There were similar trends of change for activity coefficients at infinite dilution and interfacial tensions.So with the same structure parameters, a QSPR model for interfacial tension was developed and this model could correlate the experimental data well.

摘要： 用PM3半经验量子化学方法计算了烷烃、烯烃和芳烃等的疏水性参数lgP、偶极矩、前线分子轨道能隙和水合能等结构描述符，与实验测定的烃类在1-丁基-3-甲基咪唑六氟磷酸盐（［C₄MIM］［PF₆］）、1-烯丙基-3-甲基咪唑四氟硼酸盐（［AMIM］［BF₄］）、1-异丁烯基-3-甲基咪唑四氟硼酸盐（［MPMIM］［BF₄］）和［MPMIM］［BF₄］-AgBF₄ 4种离子液体中的无限稀释活度因子进行定量结构-性质关系（QSPR）研究，建立的QSPR模型具有良好的关联和预测能力.同时测定了烃类等溶质与离子液体［C₄MIM］［PF₆］的液液界面张力，发现其与无限稀释活度因子有相似的变化趋势，据此采用同样的结构描述符，建立了溶质与［C₄MIM］［PF₆］界面张力的QSPR模型，模型的关联能力良好.