【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]AgBF44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.更多还原

【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.更多还原