A combined experimental and theoretical study on the structures, interactions and volumetric properties of guanidinium-based ionic liquid mixtures

被引:1
作者
Lu, Xiaoxing [1 ,2 ]
Xie, Hujun [3 ]
Lei, Qunfang [2 ]
Fang, Wenjun [2 ]
机构
[1] Guangdong Pharmaceut Univ, Sch Pharm, Guangzhou 510006, Guangdong, Peoples R China
[2] Zhejiang Univ, Dept Chem, Hangzhou 310027, Zhejiang, Peoples R China
[3] Zhejiang Gongshang Univ, Dept Appl Chem, Hangzhou 310018, Zhejiang, Peoples R China
基金
中国国家自然科学基金;
关键词
PHYSICAL-PROPERTIES; BINARY-MIXTURES; EXTRACTION; SOLVENT; CO2; SEPARATION; CAPTURE; STATES; SALTS; DFT;
D O I
10.1039/c9cp02999k
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Mixtures of ionic liquids (ILs) have shown their potential in both physical and chemical processes, regarded as alternatives to common ILs. In this work, four guanidinium-based ILs, 2-ethyl-1,1,3,3-tetramethylguanidinium ethyl sulfate ([TMG(C-2)][C2OSO3]) and bis(trifluoromethylsulfonyl)imide ([TMG(C-2)][NTf2]), and 2,2-diethyl-1,1,3,3-tetramethylguanidinium ethyl sulfate ([TMG(C-2)(2)][C2OSO3]) and bis(trifluoromethylsulfonyl)imide ([TMG(C-2)(2)][NTf2]), are employed to investigate the structures, interactions and properties of four systems of IL-IL binary mixtures, including [TMG(C-2)][C2OSO3](x)[NTf2](1-x), [TMG(C-2)](x)[TMG(C-2)(2)](1-x)[C2OSO3], [TMG(C-2)](x)[TMG(C-2)(2)](1-x)[NTf2] and [TMG(C-2)(2)][NTf2](x)[C2OSO3](1-x). Combining experiments with theory, the relationships among H-bond interactions, structures and volumetric properties have been revealed. H-1 NMR characterizations show the changes of H-bond interactions in the IL-IL mixtures in relation to composition, and DFT calculations reveal significant cation-anion interactions through the active hydrogen atom (N+-H) and the methyl groups in the cations with the anions in the manner of HMIDLINE HORIZONTAL ELLIPSISO and HMIDLINE HORIZONTAL ELLIPSISF. The ethyl group in the [C2OSO3](-) anion hardly forms interactions with other components. The size effect of the calculated system has been evaluated for the IL-IL clusters with 2, 4 and 8 ions. Different structures due to variation of cationic and anionic species have remarkable influence on the volumetric properties of the IL-IL mixtures. Negative excess molar volume (VEm) is found in [TMG(C-2)](x)[TMG(C-2)(2)](1-x)[C2OSO3], and it is caused by the close packing of ions. Positive VEm values indicate that interaction loss occurs in the other three systems, where a linear arrangement or square packing of ions with low space utilization is found.
引用
收藏
页码:17720 / 17728
页数:9
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