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Comparison of Electronic and Physicochemical Properties between Imidazolium-Based and Pyridinium-Based Ionic Liquids
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2018-06-25 , DOI: 10.1021/acs.jpcb.8b00764
Chongchong Wu 1 , Alex De Visscher 1, 2 , Ian D. Gates 1
Affiliation  

To compare 1-butyl-3-methylimidazolium ([BMIM]+)- and 1-butyl-3-methylpyridinium ([BMPy]+)-based ionic liquids (ILs) and investigate the influence of intramolecular and intermolecular interactions on physicochemical properties, a systematic study was performed on the electronic structures and physicochemical properties of [BMIM]+ tetrafluoroborate ([BMIM][BF4]), [BMIM]+ hexafluorophosphate ([BMIM][PF6]), [BMIM]+ hydrogen sulfate ([BMIM][HSO4]), [BMIM]+ methylsulfate ([BMIM][MSO4]), [BMIM]+ ethylsulfate ([BMIM][ESO4]), [BMPy]+ tetrafluoroborate ([BMPy][BF4]), [BMPy]+ hexafluorophosphate ([BMPy][PF6]), [BMPy]+ hydrogen sulfate ([BMPy][HSO4]), [BMPy]+ methylsulfate ([BMPy][MSO4]), and [BMPy]+ ethylsulfate ([BMPy][ESO4]) using density functional theory and molecular dynamics simulation. The results reveal that aggregation behavior exists in [HSO4]- and [ESO4]-based ILs, and the differences between their densities and self-diffusion coefficients are smaller when there is an aggregation effect in ILs. A dimer is formed by two strong hydrogen bonds between two [HSO4] anions in [HSO4]-based ILs, and the existence of hydrogen bonds in ILs increases density and decreases the self-diffusion coefficient. The intermolecular interaction strength of [BMIM]+-based ILs is stronger than that of [BMPy]+-based ILs.

中文翻译:

基于咪唑鎓和基于吡啶鎓的离子液体的电子和物理化学性质的比较

比较基于1-丁基-3-甲基咪唑鎓([BMIM] +)和基于1-丁基-3-甲基吡啶鎓([BMPy] +)的离子液体,并研究分子内和分子间相互作用对理化性质的影响,对[BMIM] +四氟硼酸盐([BMIM] [BF 4 ]),[BMIM] +六氟磷酸盐([BMIM] [PF 6 ]),[BMIM] +硫酸氢( [BMIM] [HSO 4 ]),[BMIM] +甲基硫酸盐([BMIM] [MSO 4 ]),[BMIM] +乙基硫酸盐([BMIM] [ESO 4 ]),[BMPy]+四氟硼酸盐([BMPy] [BF 4 ]),[BMPy] +六氟磷酸盐([BMPy] [PF 6 ]),[BMPy] +硫酸氢盐([BMPy] [HSO 4 ]),[BMPy] +甲基硫酸盐([ BMPy] [MSO 4 ])和[BMPy] +乙基硫酸盐([BMPy] [ESO 4 ])使用密度泛函理论和分子动力学模拟。结果显示在[HSO存在聚集行为4 ] - -和[ESO 4 ] -基ILs,并且当ILs中存在聚集效应时,它们的密度和自扩散系数之间的差异会更小。[HSO 4 ]基离子液体中两个[HSO 4 ] -阴离子之间的两个强氢键形成二聚体,并且离子液体中氢键的存在增加了密度,降低了自扩散系数。基于[BMIM] +的IL的分子间相互作用强度要强于基于[BMPy] +的IL的分子间相互作用强度。
更新日期:2018-06-27
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