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运用密度泛函理论B3LYP方法及6-311++G(d,p)基组对11种咪唑氟硼酸离子液体进行了研究.选择相应化合物的离子体系{[XIM][BF4]n}(n-1)-(n=2,3)作为研究对象,即研究体系由一个烷基咪唑阳离子XIM+和2-3个BF4-阴离子构成,对其进行结构优化.在优化得到的最低能量构型的基础上计算了分子内阳离子与阴离子间的相互作用能,同时考虑了基组重叠误差的修正.结果表明所研究离子体系的离子间相互作用能与离子液体的实验熔点之间存在明确的线性关系,并且所得到的线性方程与氨基酸阳离子型离子液体中存在的线性关系相近.我们的工作为今后借助量子化学方法设计功能化离子液体提供了一定的理论基础.
Eleven imidazolium borofluoride ionic liquids were studied by using density functional theory (B3LYP) method and 6-311 ++ G (d, p) basis group. The ionic liquid {[XIM] [BF4] n} -1) - (n = 2,3) as the research object, that is to say, the research system consists of an alkylimidazolium cation XIM + and 2-3 BF4- anions, and its structure optimization is carried out.In the optimized lowest energy configuration Based on the calculation of the intramolecular cation-anion interaction energies and the correction of the basis set overlap error, the results show that there is a clear linear relationship between the intermolecular interaction energy of the ionic system and the experimental melting point of the ionic liquid , And the linear equation obtained is similar to that existing in amino acid cationic ionic liquids.Our work provides a theoretical basis for the design of functionalized ionic liquids by means of quantum chemistry in the future.