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应用B3LYP/6-31G(d)方法研究了气相状态下一系列复杂阴离子BF_4~-、AlCl_4~-、PF_6~-、NO_3~-、CF_3COO~-、CF_3SO_3~-、HSO_4~-及其与阳离子[Emim~+]形成的离子液体[Emim]BF_4、[Emim]AlCl_4、[Emim]PF_6、[Emim]CF_3COO、[Emim]CF_3SO_3、[Emim] HSO_4、[Emim]NO_3的结构和红外光谱,分析了阴阳离子的结合方式及其相互作用。[Emim]BF_4和[Emim]PF_6的计算结果与前人的计算结果及实验观测值符合得较好。研究发现含有O原子的阴离子与阳离子的相互作用比其它的阴离子都强,其中NO_3最强。
A series of complex anions BF_4 ~ -, AlCl_4 ~ -, PF_6 ~ -, NO_3 ~ -, CF_3COO ~ -, CF_3SO_3 ~ -, HSO_4 ~ - and their interaction with cations The structures and IR spectra of [Emim] BF_4, [Emim] AlCl_4, [Emim] PF_6, [Emim] CF_3COO, [Emim] CF_3SO_3, [Emim] HSO_4, [Emim] NO_3 and [Emim] The combination of yin and yang ions and their interaction. The calculated results of [Emim] BF_4 and [Emim] PF_6 are in good agreement with the previous calculations and experimental observations. It is found that the interaction between anion and cation containing O atom is stronger than that of other anion, among which NO_3 is the strongest.