Understanding Structures and Hydrogen Bonds of Ionic Liquids at the Electronic Level
文献类型：期刊论文
| 作者 | Dong, Kun; Song, Yuting; Liu, Xiaomin; Cheng, Weiguo; Yao, Xiaoqian; Zhang, Suojiang |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY B
 |
| 出版日期 | 2012-01-26 |
| 卷号 | 116期号:3页码:1007-1017 |
| 关键词 | MOLECULAR-DYNAMICS SIMULATION X-RAY-DIFFRACTION FORCE-FIELD CRYSTAL-STRUCTURES AB-INITIO 1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE 1 INFRARED-SPECTRA SALTS WATER 3-DIMETHYLIMIDAZOLIUM CHLORIDE |
| ISSN号 | 1520-6106 |
| 通讯作者 | Zhang, SJ |
| 英文摘要 | Due to their unique properties, ionic liquids (ILs) have attracted the academic and industrial attentions. However, recent controversies have focused on what are the main forces to determine the behaviors of ILs. In this work, a detailed DFT calculation was carried out to investigate the intermolecular interactions in two typical ILs, [Emim][BP4] and [Bmim][PF6]. The results indicate that hydrogen bonds (H-bonds) are the major intermolecular structural feature between cations and anions. Although the electrostatic force remains the major noncovalent force (70% of the total energy by energy decomposition calculation), the interaction energies calculated at different theoretical levels indicate that H-bond and van der Waals interactions cannot be ignored. However, the H-bonded capacities from natural bond orbital (NBO) delocalization energies do not show the consistent;flanges in the total interaction energies and number of H-bonds. Based on the canonical orbitals analysis, it is found that the sigma-type orbital overlap and the partial charges transfer between anion and cation, finally, result in the significant energy reduction and rationalize the preferable location of anion, which is an essential understanding for the interaction and structure in the ion pair. Additionally, the strong agreement between the experimental IR spectra and the calculated vibrations implies that the structures of the larger ion clusters provide a reasonable depiction for bulk ILs at room temperature condition. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | MOLECULAR-DYNAMICS SIMULATION ; X-RAY-DIFFRACTION ; FORCE-FIELD ; CRYSTAL-STRUCTURES ; AB-INITIO ; 1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE ; 1,3-DIMETHYLIMIDAZOLIUM CHLORIDE ; INFRARED-SPECTRA ; SALTS ; WATER |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000299453500013 |
| 公开日期 | 2013-10-28 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/4313]  |
| 专题 | 过程工程研究所_多相复杂系统国家重点实验室 |
| 作者单位 | Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Dong, Kun,Song, Yuting,Liu, Xiaomin,et al. Understanding Structures and Hydrogen Bonds of Ionic Liquids at the Electronic Level[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2012,116(3):1007-1017. |
| APA | Dong, Kun,Song, Yuting,Liu, Xiaomin,Cheng, Weiguo,Yao, Xiaoqian,&Zhang, Suojiang.(2012).Understanding Structures and Hydrogen Bonds of Ionic Liquids at the Electronic Level.JOURNAL OF PHYSICAL CHEMISTRY B,116(3),1007-1017. |
| MLA | Dong, Kun,et al."Understanding Structures and Hydrogen Bonds of Ionic Liquids at the Electronic Level".JOURNAL OF PHYSICAL CHEMISTRY B 116.3(2012):1007-1017. |
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。