| 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 |
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| 引用本文： | 史军军,吴巍,葸雷. 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[J]. 石油学报(石油加工), 2021, 37(3): 541-548. DOI: 10.3969/j.issn.1001-8719.2021.03.008 |
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| 作者姓名： | 史军军 吴巍 葸雷 |
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| 作者单位： | 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 |
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| 基金项目： | 中国石油化工股份有限公司课题（418024-6）基金资助 |
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| 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...
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| 关 键 词： | [C6MPy][BF4] 芳烃 结构 作用规律 |
| 收稿时间： | 2020-04-29 |
Interaction Mechanism Between [C6MPy][BF4] Ionic Liquid and Hydrocarbons |
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| SHI Junjun,WU Wei,XI Lei. Interaction Mechanism Between [C6MPy][BF4] Ionic Liquid and Hydrocarbons[J]. Acta Petrolei Sinica (Petroleum Processing Section), 2021, 37(3): 541-548. DOI: 10.3969/j.issn.1001-8719.2021.03.008 |
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| Authors: | SHI Junjun WU Wei XI Lei |
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| Affiliation: | 1. Research Institute of Petroleum Processing, SINOPEC, Beijing 100083, China;2. Hainan Refining & Chemical Limited Company, SINOPEC, Yangpu 578101, China |
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| Abstract: | Based on the solubility of various hydrocarbons in ［C6MPy］［BF4］ ionic liquid and theinteraction energies, which were calculated by the density functional theory ofion pairs in different states, the structure of ［C6MPy］［BF4］ and the interactionmechanism with hydrocarbons were investigated. The results show that theCoulomb force is the main force, and hydrogen bond network is also presentedbetween cations and anions. The dominant force between ［C6MPy］［BF4］ and aromatic molecules isthe C—H—π interactions betweencations of the ionic liquids and the aromatic ring. The C—H—π interactions weaken thehydrogen bonding and reduce the ion pair interaction energy of ［C6MPy］［BF4］. The higher theconjugation π bond delocalizationdegree of aromatic molecules, the stronger the C—H—π interactions betweencations and aromatic rings, the more obvious the influence on the C—H—π interactions between anionand cation pairs, and the higher the solubility in ［C6MPy］［BF4］. |
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| Keywords: | [C6MPy][BF4] aromatics structure interaction mechanism |
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