Prediction of the melting points for two kinds of room temperature ionic liquids
文献类型：期刊论文
| 作者 | Sun, Ning; He, Xuezhong; Dong, Kun; Zhang, Xiangping; Lu, Xingmei; He, Hongyan; Zhang, Suojiang |
| 刊名 | FLUID PHASE EQUILIBRIA
 |
| 出版日期 | 2006-08-25 |
| 卷号 | 246期号:1-2页码:137-142 |
| 关键词 | ionic liquids melting point prediction QSPR |
| ISSN号 | 0378-3812 |
| 其他题名 | Fluid Phase Equilib. |
| 中文摘要 | Melting points are significant properties for the design and application of ionic liquids (ILs) as green solvents. In this work, the melting points of two kinds of room temperature ionic liquids, imidazolium tetrafluoroborates and imidazolium hexafluorophosphates, were investigated by using a quantitative structure-property relationship (QSPR) approach. The employed descriptors were firstly selected by studying the optimized geometries of four ILs: EmimBF(4), BmimBF(4), EmimPF(6) and BmimPF(6). Electrostatic, quantum mechanical and topological descriptors were considered efficient to describe melting points of ionic liquids. A three-parameter model with the squared correlation coefficient, R-2, of 0.9047 is developed for 16 kinds of imidazolium tetrafluoroborates, and a six-parameter equation with R-2 of 0.9207 is obtained for 25 kinds of imidazolium hexafluorophosphates. The proposed models can be useful for the prediction of the melting points of ILs with similar structural features. (c) 2006 Elsevier B.V. All rights reserved. |
| 英文摘要 | Melting points are significant properties for the design and application of ionic liquids (ILs) as green solvents. In this work, the melting points of two kinds of room temperature ionic liquids, imidazolium tetrafluoroborates and imidazolium hexafluorophosphates, were investigated by using a quantitative structure-property relationship (QSPR) approach. The employed descriptors were firstly selected by studying the optimized geometries of four ILs: EmimBF(4), BmimBF(4), EmimPF(6) and BmimPF(6). Electrostatic, quantum mechanical and topological descriptors were considered efficient to describe melting points of ionic liquids. A three-parameter model with the squared correlation coefficient, R-2, of 0.9047 is developed for 16 kinds of imidazolium tetrafluoroborates, and a six-parameter equation with R-2 of 0.9207 is obtained for 25 kinds of imidazolium hexafluorophosphates. The proposed models can be useful for the prediction of the melting points of ILs with similar structural features. (c) 2006 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] | MOLTEN-SALTS ; QSPR ; CATALYSIS ; BROMIDES |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000239669700016 |
| 公开日期 | 2013-10-24 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/4040]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | Chinese Acad Sci, Inst Proc Engn, Grp Green Chem & Technol, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, Ning,He, Xuezhong,Dong, Kun,et al. Prediction of the melting points for two kinds of room temperature ionic liquids[J]. FLUID PHASE EQUILIBRIA,2006,246(1-2):137-142. |
| APA | Sun, Ning.,He, Xuezhong.,Dong, Kun.,Zhang, Xiangping.,Lu, Xingmei.,...&Zhang, Suojiang.(2006).Prediction of the melting points for two kinds of room temperature ionic liquids.FLUID PHASE EQUILIBRIA,246(1-2),137-142. |
| MLA | Sun, Ning,et al."Prediction of the melting points for two kinds of room temperature ionic liquids".FLUID PHASE EQUILIBRIA 246.1-2(2006):137-142. |
入库方式： OAI收割
来源：过程工程研究所
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