| 4,5-二溴-1-丁基-3-甲基咪唑三氟甲磺酸盐阴阳离子相互作用的密度泛函研究 |
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| 引用本文： | 吕仁庆,林进,宋彩彩,曲占庆.4,5-二溴-1-丁基-3-甲基咪唑三氟甲磺酸盐阴阳离子相互作用的密度泛函研究[J].鲁东大学学报,2012(2):132-138. |
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| 作者姓名： | 吕仁庆 林进 宋彩彩 曲占庆 |
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| 作者单位： | 中国石油大学(华东)理学院化学系;中国石油大学(华东)化学工程学院;中国石油大学(华东)石油工程学院 |
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| 基金项目： | 国家重大专项大型油气田及煤层气开发项目(2011ZX05051) |
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| 摘 要： | 采用密度泛函理论和DNP基组研究了4,5-二溴-1-丁基-3-甲基咪唑三氟甲磺酸盐阴阳离子的相互作用.计算结果表明,两对阴阳离子对中H2、环上甲基的氢原子、丁基上的氢原子和三氟磺酸根的氧原子而不是氟原子形成氢键.两对阴阳离子中有微弱的卤键作用,而一对阴阳离子中没有卤键作用.在气相状态下,氢键比卤键更容易形成.
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| 关 键 词： | 离子液体 密度泛函理论 卤键 氢键 |
The Density Functional Study of Cation-Anion Interactions of 4,5-Dibromo-1-Butyl-3-Methylimidazolium Trifluoromethane Sulfonate |
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| Lü Ren-qinga,Lin Jinb,SONG Cai-caib,QU Zhan-qing.The Density Functional Study of Cation-Anion Interactions of 4,5-Dibromo-1-Butyl-3-Methylimidazolium Trifluoromethane Sulfonate[J].Ludong University Journal (Natural Science Edition),2012(2):132-138. |
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| Authors: | Lü Ren-qinga Lin Jinb SONG Cai-caib QU Zhan-qing |
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| Institution: | c(China University of Petroleum(East China),a.Department of Chemistry,College of Science, b.College of Chemical Engineering,c.College of Petroleum Engineering;Qingdao 266580,China) |
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| Abstract: | The density functional theory and DNP basis set were employed to study 1-pair and 2-pair cation-anion interactions of 4,5-dibromo-1-butyl-3-methylimidazolium trifluoromethane sulfonate.The calculated results revealed that hydrogen bonds were formed between H2 atom,the ring methyl group,and the butyl side-chain hydrogen atoms and oxygen atoms of trifluoromethane sulfonate anion rather than fluorine atoms in the 2-pair anion-cation.The weak halogen bonding was present in 2-pair cation-anion but absent in 1-pair cation-anion.Hydrogen bond forms more easily than halogen bond does in cation-anion of gas phase. |
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| Keywords: | ionic liquids density functional theory halogen bonding hydrogen bonding |
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