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.
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 semiempirical 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 interracial tensions of solutes with [C4MIM] [PF6] were measured. There were similar trends of change for activity coefficients at infinite dilution and interracial tensions. So with the same structure parameters, a QSPR model for interracial tension was developed and this model could correlate the experimental data well.
出处
《化工学报》
EI
CAS
CSCD
北大核心
2006年第8期1835-1840,共6页
CIESC Journal
基金
中石化基金项目(X504031).~~
关键词
离子液体
PM3
无限稀释活度因子
界面张力
定量结构-性质关系
ionic liquids
PM3
activity coefficient at infinite dilution
interfacial tension
quantitativestructure-property relationship
