【摘要】 为研究离子液体1-己基-4-甲基吡啶四氟硼酸盐（[C6MPy][BF₄]）与烃类之间的相互作用规律,考察了[C6MPy][BF₄]对不同结构C₁₀烃类的溶解能力,讨论了该离子液体对不同C₁₀芳烃的选择性;并用Gaussian软件和密度泛函理论计算了[C6MPy][BF₄]与不同芳烃混合后的优化构象和离子对作用能,探讨了[C6MPy][BF₄]与芳烃间的相互作用机制。研究认为:[C6MPy][BF₄]阴阳离子间以库仑作用力为主,兼具氢键网络。芳烃与[C6MPy][BF₄]间的相互作用主要是[C6MPy]⁺和芳环间的C—H—π作用,这种作用同时削弱了阴阳离子间的氢键作用,降低了[C6MPy][BF₄]的离子对作用能。芳烃分子的共轭π键离域程度越高,其与阳离子间的作用越强,对阴阳离子对间相互作用的影响也越明显,在[C6MPy][BF₄]中的溶解度也就越高。更多还原

【Abstract】 Based on the solubility of various hydrocarbons in [C6 MPy][BF₄] ionic liquid and the interaction energies, which were calculated by the density functional theory of ion pairs in different states, the structure of [C6 MPy][BF₄] and the interaction mechanism with hydrocarbons were investigated. The results show that the Coulomb force is the main force, and hydrogen bond network is also presented between cations and anions. The dominant force between [C6 MPy][BF₄] and aromatic molecules is the C—H—π interactions between cations of the ionic liquids and the aromatic ring. The C—H—π interactions weaken the hydrogen bonding and reduce the ion pair interaction energy of [C6 MPy][BF₄]. The higher the conjugation π bond delocalization degree of aromatic molecules, the stronger the C—H—π interactions between cations and aromatic rings, the more obvious the influence on the C—H—π interactions between anion and cation pairs, and the higher the solubility in [C6 MPy][BF₄].更多还原