QSPR of activity coefficients at infinite dilution and interfacial tension for organic solutes in room temperature ionic liquids

ZHU Jiqin; YU Yanmei; CHEN Jian; FEI Weiyang

您当前的位置：

首页 >

文章列表页 >

QSPR of activity coefficients at infinite dilution and interfacial tension for organic solutes in room temperature ionic liquids

更新时间：2025-12-10

- QSPR of activity coefficients at infinite dilution and interfacial tension for organic solutes in room temperature ionic liquids
- CIESC Journal Issue 8, (2006)
- 作者机构：
- 作者简介：
- 基金信息：
- DOI：
  CLC：
- Online First：25 August 2006，
  
  Published：25 August 2006
- 稿件说明：
移动端阅览
ZHU Jiqin, YU Yanmei, CHEN Jian, et al. QSPR of activity coefficients at infinite dilution and interfacial tension for organic solutes in room temperature ionic liquids[J]. CIESC Journal, 2006, (8).
DOI：

ZHU Jiqin, YU Yanmei, CHEN Jian, et al. QSPR of activity coefficients at infinite dilution and interfacial tension for organic solutes in room temperature ionic liquids[J]. CIESC Journal, 2006, (8). DOI：

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.

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.

关键词

Keywords

references

Views

615

下载量

CSCD

Alert me when the article has been cited

提交

Tools

Publicity Resources

Corrosion health status assessment method for refining unit pipeline based on GLAE-MLP

Oxygen mass transfer performance of hollow fiber non-bubble aeration membrane based on gas/liquid-phase measurement method

Multi objective optimization of flow and heat transfer characteristics of modified manifold microchannel heat sink based on machine learning

Study on performance enhancement and cold retention characteristics of solid packed bed cold energy storage

Controlled synthesis of Bi2MoO6/MoO3 composite fibers via in-situ hydrothermal method and their high-efficiency photocatalytic hydrogen production performance

Related Author

No data

Related Institution

No data

⁰