离子液体1-己基-4-甲基吡啶四氟硼酸盐与烃类的相互作用规律  

Interaction Mechanism Between[C6MPy][BF_(4)] Ionic Liquid and Hydrocarbons

作　　者：史军军[1] 吴巍 葸雷[1] SHI Junjun;WU Wei;XI Lei(Research Institute of Petroleum Processing,SINOPEC,Beijing 100083,China;Hainan Refining&Chemical Limited Company,SINOPEC,Yangpu 578101,China)

机构地区：[1]中国石化石油化工科学研究院,北京100083 [2]中国石化海南炼油化工有限公司,海南洋浦578101

出　　处：《石油学报（石油加工）》2021年第3期541-548,共8页Acta Petrolei Sinica(Petroleum Processing Section)

基　　金：中国石油化工股份有限公司课题(418024-6)基金资助。

摘　　要：为研究离子液体1-己基-4-甲基吡啶四氟硼酸盐([C6MPy][BF 4])与烃类之间的相互作用规律,考察了[C6MPy][BF 4]对不同结构C 10烃类的溶解能力,讨论了该离子液体对不同C 10芳烃的选择性;并用Gaussian软件和密度泛函理论计算了[C6MPy][BF 4]与不同芳烃混合后的优化构象和离子对作用能,探讨了[C6MPy][BF 4]与芳烃间的相互作用机制。研究认为:[C6MPy][BF 4]阴阳离子间以库仑作用力为主,兼具氢键网络。芳烃与[C6MPy][BF 4]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][BF 4]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][BF 4]中的溶解度也就越高。Based on the solubility of various hydrocarbons in[C6MPy][BF 4]ionic liquid and the interaction energies,which were calculated by the density functional theory of ion pairs in different states,the structure of[C6MPy][BF 4]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[C6MPy][BF 4]and aromatic molecules is the C—H—πinteractions between cations of the ionic liquids and the aromatic ring.The C—H—πinteractions weaken the hydrogen bonding and reduce the ion pair interaction energy of[C6MPy][BF 4].The higher the conjugationπbond delocalization degree of aromatic molecules,the stronger the C—H—πinteractions between cations and aromatic rings,the more obvious the influence on the C—H—πinteractions between anion and cation pairs,and the higher the solubility in[C6MPy][BF4].

关 键 词：[C6MPy][BF 4] 芳烃 结构 作用规律 

分 类 号：TE621[石油与天然气工程—油气加工工程]