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室温离子液体因其独特优良的理化性质备受关注,通过谱学和分子模拟、量化计算等方法相结合来研究离子液体的微观结构具有重要的意义。本文选取1-乙基-3-甲基咪唑四氟硼酸盐([EMIM][BF4)]作为研究对象,利用U4100分光光度计测量了[EMIM][BF4]在180～2 400 nm范围的光谱,对其在近紫外和近红外部分的振动吸收谱进行分析;并利用Gaussian 03W软件进行结构优化和振动频率计算得到红外光谱,进一步和实验图谱进行对比。结果发现,[EMIM][BF4]在近红外吸收谱是由咪唑环上两个取代基或C-H的倍频、合频、氢键产生的,而3C-7H键和F-B键对峰值大的红外吸收峰起着重要作用。
At room temperature, ionic liquids have drawn much attention because of their unique physical and chemical properties. It is of great significance to study the microstructure of ionic liquids through the combination of spectroscopy, molecular simulation and quantitative calculation. In this paper, 1-Ethyl-3-methylimidazolium tetrafluoroborate ([EMIM] [BF4]] was selected as the research object and the [EMIM] [BF4] was measured in the range of 180 ~ 2400 nm by U4100 spectrophotometer Spectrum, and its vibration absorption spectra in the near-ultraviolet and near-infrared regions were analyzed. Structural optimization and vibrational frequency were also calculated by using Gaussian 03W software to obtain the infrared spectra, which were further compared with the experimental spectra. The results showed that [EMIM] [BF4] was produced in the near infrared absorption spectrum by the double bonds, co-frequency and hydrogen bonds of two substituents on the imidazole ring or CH, while the 3C-7H bond and the FB bond had a large peak in infrared Absorption peaks play an important role.