Department of Chemistry and CNISM, University of Rome Sapienza, Italy, P. A. Moro 5, 00185, Rome, Italy.
J Phys Chem B. 2010 Dec 16;114(49):16398-407. doi: 10.1021/jp1093299. Epub 2010 Nov 22.
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.
报道了 1-烷基-3-甲基咪唑𬭩双{(三氟甲基)磺酰}酰胺的 X 射线衍射数据，作为咪唑𬭩环上烷基链长度的函数。将测量的衍射图谱与通过分子动力学模拟（从获得的几何形状计算得到）的理论图谱进行了比较。这提供了对这些盐在液态下形态的详细描述（在原子水平上），突出了烷基链长度所起的作用。还分析了在咪唑𬭩酸性质子和阴离子之间形成的氢键的行为。
