Computational studies of the structure and cation-anion interactions in 1-ethyl-3-methylimidazolium lactate ionic liquid
文献类型：期刊论文
| 作者 | He HongYan1,2; Zheng YanZhen3; Chen Hui1; Zhang XiaoChun1; Yao XiaoQian1; Zhang SuoJiang1 |
| 刊名 | SCIENCE CHINA-CHEMISTRY
 |
| 出版日期 | 2012-08-01 |
| 卷号 | 55期号:8页码:1548-1556 |
| 关键词 | interionic interaction structure hydrogen bond lactate-based ionic liquid quantum chemical calculations |
| ISSN号 | 1674-7291 |
| 英文摘要 | Quantum chemical calculations of the structures and cation-anion interaction of 1-ethyl-3-methylimidazolium lactate ([Emim][ LAC]) ion pair at the B3LYP/6-31++G** theoretical level were performed. The relevant geometrical characteristics, energy properties, intermolecular H-bonds (H-bonds), and calculated IR vibrations with respect to isolated ions were systematically discussed. The natural bond orbital (NBO) and atoms in molecule (AIM) analyses were also employed to understand the nature of the interactions between cation and anion. The five most stable geometries were verified by analyzing the relative energies and interaction energies. It was found that the most of the C-HaEuro broken vertical bar O intermolecular H-bonds interactions in five stable conformers have some covalent character in nature. The elongation and red shift in IR spectrum of C-H bonds which involve in H-bonds is proved by electron transfers from the lone pairs of the carbonyl O atom of [LAC](-) to the C-H antibonding orbital of the [Emim](+). The interaction modes are more favorable when the carbonyl O atoms of [LAC](-) interact with the C2-H of the imidazolium ring and the C-H of the ethyl group through the formation of triple H-bonds. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Multidisciplinary |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | HYDROGEN-BONDS ; CO2 CAPTURE ; ELECTRON-DENSITY ; SALTS ; SOLUBILITIES ; SPECIATION ; EFFICIENT ; SOLVENTS ; BEHAVIOR ; SULFATE |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000307351500010 |
| 公开日期 | 2015-07-08 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/16725]  |
| 专题 | 过程工程研究所_湿法冶金清洁生产技术国家工程实验室 |
| 作者单位 | 1.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Grad Univ, Coll Chem & Chem Engn, Beijing 100049, Peoples R China 3.Tsinghua Univ, Dept Chem, Key Lab Bioorgan Phosphorous Chem & Chem Biol, Beijing 100084, Peoples R China |
| 推荐引用方式 GB/T 7714 | He HongYan,Zheng YanZhen,Chen Hui,et al. Computational studies of the structure and cation-anion interactions in 1-ethyl-3-methylimidazolium lactate ionic liquid[J]. SCIENCE CHINA-CHEMISTRY,2012,55(8):1548-1556. |
| APA | He HongYan,Zheng YanZhen,Chen Hui,Zhang XiaoChun,Yao XiaoQian,&Zhang SuoJiang.(2012).Computational studies of the structure and cation-anion interactions in 1-ethyl-3-methylimidazolium lactate ionic liquid.SCIENCE CHINA-CHEMISTRY,55(8),1548-1556. |
| MLA | He HongYan,et al."Computational studies of the structure and cation-anion interactions in 1-ethyl-3-methylimidazolium lactate ionic liquid".SCIENCE CHINA-CHEMISTRY 55.8(2012):1548-1556. |
入库方式： OAI收割
来源：过程工程研究所
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