Comparison of Electronic and Physicochemical Properties between Imidazolium-Based and Pyridinium-Based Ionic Liquids,The Journal of Physical Chemistry B

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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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