Charge Templates in Aromatic Plus Ionic Liquid Systems Revisited: NMR Experiments and Molecular Dynamics Simulations

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• 作者：Nuno Dias ; Karina Shimizu ; Pedro Morgado ; Eduardo J. M. Filipe ; Jos茅 N. Canongia Lopes ; Fabi谩n Vaca Ch谩vez
• 刊名：Journal of Physical Chemistry B
• 出版年：2014
• 出版时间：May 29, 2014
• 年：2014
• 卷：118
• 期：21
• 页码：5772-5780
• 全文大小：445K
• 年卷期：v.118,no.21(May 29, 2014)
• ISSN：1520-5207

文摘

The mutual solubilities of [C₂C₁im][Ntf₂] ionic liquid and aromatic molecules (benzene and its fluorinated derivatives) can be correlated to the dipolar and quadrupolar moments of the latter molecules. This fact can be interpreted as a consequence of the charge-induced structuration of the IL ions around the aromatic molecules. In this paper we demonstrate that we can follow the above-mentioned structural changes in the mixtures using different NMR-based techniques, namely 1D ¹H and ¹³C NMR and 2D ¹H鈥?sup>1H NOESY NMR spectroscopy. These have been complemented by more detailed structural analyses of the different (IL plus aromatic solute) mixtures using MD simulations. Such systematic studies included eight systems, namely mixtures of the 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquid with benzene, fluorobenzene, 1,2-difluorobenzene, 1,4-difluorobenzene, 1,3,5-trifluorobenzene, 1,2,4,5-tetrafluorobenzene, penta-fluorobenzene, and hexafluorobenzene.