Abstract: A novel ionic liquid ［BMIm］SbF₆ was synthesized effectively by microwave radiation and characterized with FT-IR. The results show that the ionic liquid is one of typical ionic liquids based N, N'-dialkylimidazolium. The molecular structure and resonance frequency of the ionic liquid was calculated with density function theory (DFT) of quantum chemistry. The calculated data of IR resonance frequency are consistent with the experimental data. The molecular structure of the conjugant of ［BMIm］SbF₆ and thiophene was also simulated and calculated. The data indicates that the stability energy of the conjugant is increased compared with the summation of stability energy of ［BMIm］SbF₆ and thiophene. This implied that there is a better extractive speciality between ［BMIm］SbF₆ and thiophene. The property of the extractive desulfurization of ［BMIm］SbF₆ was tested in certain conditions with simulative gasoline. The result indicates that there was the better property of desulfurization for this ionic liquid. The ratio of once desulfurization could be reached 15%. 

Key words: Ionic liquid    ,   , Synthesis   ,   ,  Density function theory   ,   , Desulfurization

摘要： 用微波辐射法合成了一种新型离子液体[BMIm]SbF₆,并对合成的离子液体进行了红外光谱表征,结
果显示所合成的离子液体具有典型的咪唑类离子液体的特征;采用量子化学密度泛函理论对该离子液体的分子结
构和谐振频率进行了计算,其红外振动频率的计算值与测定值相一致。对噻吩与[BMIm]SbF₆ 的配合物分子结构
进行了模拟和计算,结果表明该配合物的稳定化能较二者配合前的稳定化能增大,表明[BMIm]SbF₆ 对噻吩具有较
好的萃取特性。在一定条件下,考察了[BMIm]SbF₆ 对模拟汽油的萃取脱硫性能,结果显示该离子液体具有较好的
脱硫性能,其一次脱硫率可达到15%。

关键词: 离子液体 ,   , 合成  ,    , 密度范函  ,   , 脱硫