A Study of the Conformers of the (Nonafluorobutanesulfonyl)imide Ion by Means of Infrared Spectroscopy and Density Functional Theory (DFT) Calculations
A Study of the Conformers of the (Nonafluorobutanesulfonyl)imide Ion by Means of Infrared Spectroscopy and Density Functional Theory (DFT) Calculations
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红外光谱和密度泛函理论（DFT）计算研究（九氟丁磺酰）亚胺离子的构象异构体
DOI：
10.3390/challe8010007
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
A. Paolone
中科院分区：
文献类型：
--
作者：
O. Palumbo;F. Trequattrini;G. Appetecchi;A. Paolone
具有全（氟烷基磺酰基）亚胺家族阴离子的吡咯烷鎓离子液体因其在锂电池中用作电解质而特别令人感兴趣。这些离子具有多种几何异构体，不同离子构象异构体的存在及其分布会影响离子液体（离子液体）的物理和化学性质。在目前的工作中，我们报告了N-丁基-N-甲基-吡咯烷鎓(三氟甲磺酰基)(九氟丁磺酰基)亚胺(PYR 14 ‑ IM 14 )离子液体的红外光谱的温度依赖性；使用不同模型进行的 DFT（密度泛函理论）计算提供了有关 IM 14 构象异构体及其振动光谱的指示。此外，被识别为不同构象异构体标记的线强度的温度依赖性提供了有关构象异构体的分布及其在液相中的焓差的指示。
Pyrrolidinium-based ionic liquids with anions of the per(fluoroalkylsulfonyl)imide family are particularly interesting for their use as electrolytes in lithium batteries. These ions have several geometric isomers and the presence of different ion conformers and their distribution affects the ILs (Ionic liquids) physical and chemical properties. In the present work, we report the temperature dependence of the infrared spectra of the N -butyl- N -methyl-pyrrolidinium(trifluoromethanesulfonyl)(nonafluorobutanesulfonyl)imide (PYR 14 ‑ IM 14 ) ionic liquid; DFT (Density Functional Theory) calculations performed with different models provides indications about the IM 14 conformers and their vibrational spectra. Moreover the temperature dependence of the intensity of the lines identified as markers of different conformers provide indications about the conformers’ distribution and the difference of their enthalpy in the liquid phase.