通过衰减全反射红外(ATR-IR)光谱、二维红外相关谱结合量子化学计算研究了1-乙基-3-甲基咪唑三氟甲基磺酸盐([emim][OTf])和水之间的氢键作用. 结果表明, 在[emim][OTf]-水体系中, 当水的浓度较低时(0.1<x(D₂O)<0.3), 水分子的主要存在形式是包裹在离子液体中的没有缔合的单体. 水分子优先填充到[emim][OTf]的空隙中, 并且与[emim][OTf]的阴离子形成“[OTf]^-…HOH…[OTf]^-”结构, 水分子与[emim][OTf]的阳离子的相互作用位点是烷基氢而不是芳香氢; 当水分子浓度较高时, 水分子倾向于自身缔合形成小团簇结构, 水分子与[emim][OTf]的阳离子的相互作用位点是芳香氢而不是烷基氢.

Attenuated total reflectance infrared (ATR-IR) spectroscopy, two-dimensional correlation spectroscopy, and quantum chemical calculations were used to elucidate the hydrogen-bonding interactions between an ionic liquid (IL), namely 1-ethyl-3-methylimidazolium trifluoromethanesulfonate [emim][OTf]), and water over a wide concentration range. It was found that water molecules are isolated from each other and embedded in the IL environment at low water concentrations