通过与密度泛函理论计算相结合的基质隔离傅里叶变换红外光谱法研究蒸发离子液体的离子对结构：以 1-乙基-3-甲基咪唑三氟甲烷磺酸盐为例。
Ion-pair structure of vaporized ionic liquid studied by matrix-isolation FTIR spectroscopy with DFT calculations: a case of 1-ethyl-3-methylimidazolium trifluoromethanesulfonate.
机构信息
Department of Chemistry, Graduate School of Science and Engineering, Tokyo Institute of Technology, 2-12-1 H57 Ohokayama, Meguro-ku, Tokyo 152-8551, Japan.
出版信息
J Phys Chem A. 2010 Dec 9;114(48):12662-6. doi: 10.1021/jp108209q. Epub 2010 Nov 11.
The matrix-isolation infrared spectrum of a thermally evaporated ionic liquid, 1-ethyl-3-methylimidazolium trifluoromethanesulfonate ([Emim][OTf]), was measured by FTIR spectroscopy and analyzed with the aid of DFT calculations. The main chemical species in the observed IR spectrum was mainly identified as the 1:1 cation-anion pair, which corresponds to the second stable ion-pair structure bonded through five hydrogen bonds between three O atoms of the anion side and four H atoms of the cation.
通过傅里叶变换红外光谱法（FTIR）测量了热蒸发离子液体 1-乙基-3-甲基咪唑三氟甲烷磺酸盐([Emim][OTf])的基质隔离红外光谱，并借助密度泛函理论（DFT）计算进行了分析。观察到的红外光谱中的主要化学物质主要被鉴定为 1:1 的阳离子-阴离子对，这对应于通过阴离子侧的三个 O 原子和阳离子的四个 H 原子之间的五个氢键结合的第二个稳定的离子对结构。
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