Structural Properties of 1-Alkyl-3-methylimidazolium Bis{(trifluoromethyl)sulfonyl}amide Ionic Liquids: X-ray Diffraction Data and Molecular Dynamics Simulations

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• 作者：Enrico Bodo ; Lorenzo Gontrani ; Ruggero Caminiti ; Natalia V. Plechkova ; Kenneth R. Seddon ; Alessandro Triolo
• 刊名：Journal of Physical Chemistry B
• 出版年：2010
• 出版时间：December 16, 2010
• 年：2010
• 卷：114
• 期：49
• 页码：16398-16407
• 全文大小：557K
• 年卷期：v.114,no.49(December 16, 2010)
• ISSN：1520-5207

文摘

X-ray diffraction data for 1-alkyl-3-methylimidazolium bis{(trifluoromethyl)sulfonyl}amides are reported as a function of the length of the alkyl chain on the imidazolium ring. The measured diffraction patterns have been compared with the theoretical patterns calculated (from the geometries obtained) with molecular dynamics simulations. This provides a detailed description (at the atomistic level) of the morphology in the liquid state of these salts, highlighting the role played by the alkyl chain length. An analysis of the behavior of the hydrogen bonds that are formed between the imidazolium acidic protons and the anion is presented.