Insight into the cation-anion interaction in 1,1,3,3-tetramethylguanidinium lactate ionic liquid
文献类型：期刊论文
| 作者 | Yu, Guangren; Zhang, Suojiang |
| 刊名 | FLUID PHASE EQUILIBRIA
 |
| 出版日期 | 2007-07-01 |
| 卷号 | 255期号:1页码:86-92 |
| 关键词 | ion interaction structure guanidinium-based ionic liquid ab initio calculation hydrogen bond charge-localized |
| ISSN号 | 0378-3812 |
| 其他题名 | Fluid Phase Equilib. |
| 中文摘要 | In order to deepen the understanding of cation-anion interaction in ionic liquids (ILs), the structure and interionic interaction of 1,1,3,3-tetramethylguanidinium lactate ([tmg][L]) ion pair, including stable configuration, hydrogen bond, frontier molecular orbital, electron density, ion interaction energy and charge transfer, are studied by using ab initio calculations. It is found that more charge-localized character of [tmg][L], especially the C1 carbocation on [tmg](+), and the intermolecular -NH(2)-associated hydrogen bonds can substantially increase the cation-anion interaction, the interaction energy is 65.3-109.3 kJ/mol higher than that of 1-n-butyl-3-methylimidazolium-based ILs. It is also found that the frontier molecular orbitals, i.e., the HOMO, HOMO+1 of [L](-) and the LUMO, LUMO + 1 of [tmg](+), can effectively interact and more charges are transferred between cation and anion. Based on the above results, the physical property of ILs is discussed. (c) 2007 Elsevier B.V. All rights reserved. |
| 英文摘要 | In order to deepen the understanding of cation-anion interaction in ionic liquids (ILs), the structure and interionic interaction of 1,1,3,3-tetramethylguanidinium lactate ([tmg][L]) ion pair, including stable configuration, hydrogen bond, frontier molecular orbital, electron density, ion interaction energy and charge transfer, are studied by using ab initio calculations. It is found that more charge-localized character of [tmg][L], especially the C1 carbocation on [tmg](+), and the intermolecular -NH(2)-associated hydrogen bonds can substantially increase the cation-anion interaction, the interaction energy is 65.3-109.3 kJ/mol higher than that of 1-n-butyl-3-methylimidazolium-based ILs. It is also found that the frontier molecular orbitals, i.e., the HOMO, HOMO+1 of [L](-) and the LUMO, LUMO + 1 of [tmg](+), can effectively interact and more charges are transferred between cation and anion. Based on the above results, the physical property of ILs is discussed. (c) 2007 Elsevier B.V. All rights reserved. |
| WOS标题词 | Science & Technology ; Physical Sciences ; Technology |
| 类目[WOS] | Thermodynamics ; Chemistry, Physical ; Engineering, Chemical |
| 研究领域[WOS] | Thermodynamics ; Chemistry ; Engineering |
| 关键词[WOS] | ELEVATED PRESSURES ; DENSITY ; CO2 ; HEXAFLUOROPHOSPHATE ; SOLUBILITIES ; SIMULATION ; VISCOSITY ; DESIGN ; PAIR ; GAS |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000247274300012 |
| 公开日期 | 2013-10-15 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/3494]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, Beijing 100080, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yu, Guangren,Zhang, Suojiang. Insight into the cation-anion interaction in 1,1,3,3-tetramethylguanidinium lactate ionic liquid[J]. FLUID PHASE EQUILIBRIA,2007,255(1):86-92. |
| APA | Yu, Guangren,&Zhang, Suojiang.(2007).Insight into the cation-anion interaction in 1,1,3,3-tetramethylguanidinium lactate ionic liquid.FLUID PHASE EQUILIBRIA,255(1),86-92. |
| MLA | Yu, Guangren,et al."Insight into the cation-anion interaction in 1,1,3,3-tetramethylguanidinium lactate ionic liquid".FLUID PHASE EQUILIBRIA 255.1(2007):86-92. |
入库方式： OAI收割
来源：过程工程研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。