1-乙基-3-甲基咪唑四氟硼酸盐离子液体结构性质的模拟计算

Simulation Calculation of Structure Property of 1-ethyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid

离子液体以其独特的性质广受关注,被称为"绿色设计者溶剂",人们对其潜在的应用价值做了大量的研究.实验采用HyperChem软件构建了1-乙基-3-甲基咪唑四氟硼酸盐([EMIM][BF4])离子液体分子结构的3D模型,并用PM3法进行预优化,然后应用Gaussian 03W程序分别在RHF/6-31G(d)和BLYP/6-31G(d)计算水平上进行量子化学计算,并经振动频率和强度分析得到理论红外谱图.结果表明,[EMIM][BF4]离子液体的阴阳离子存在着氢键等弱相互作用.

Ionic liquids （ILs） due to their unique properties and solvent capabilities have been motivating an extraordinary growth on experimental and theoretical investigations. Many ILs have been developed to fulfill specific applications and therefore this class of compounds has been termed ＂designer solvents＂. In this work, the ionic liquid 1- ethyl -3-methylimidazolium tetrafluoroborate（ [EMIM] [BF4 ] ）were transformed from 2D into 3D molecular structure by Hyperchem software. It have been optimized using ab intio method and density functional theory （DFT） of quantum chemistry at the RHF/6-31G（d） and BLYP/6-31G（d） level by C-aussian 03W software. The theoretical IR spectra of [EMIM] [BF4 were obtained from the calculated vibrational frequencies and intensities. The computational results show that there exist hydrogen bonds between the cations and the anions of the [EMIM][BF4] ILs.