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| Are ionic liquids pairwise in gas phase? A cluster approach and in situ IR study | |
| Dong, Kun; Zhao, Lidong; Wang, Qian; Song, Yuting; Zhang, Suojiang | |
| 2013 | |
| Source Publication | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
 |
| ISSN | 1463-9076 |
| Volume | 15Issue:16Pages:6034-6040 |
| Abstract | In this work, we discussed the vaporization and gas species of ionic liquids (ILs) by a cluster approach of quantum statistical thermodynamics proposed by R. Luwig (Phys. Chem. Chem. Phys., 10, 4333), which is a controversial issue up to date. Based on the different sized clusters (2-12 ion-pairs) of the condensed phase, the molar enthalpies of vaporization (Delta H-vap, 298.15 K, 1bar) of four representative ILs, 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([Emim][NTf2]) 1-ethyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ([Emmim][NTf2]) 1-ethyl-3-methylimidazolium chloride ([Emim] Cl) and ethylammonium nitrate ([EtAm][NO3]), were calculated. The predicted Delta H-vap were increased remarkably; even the values of [EtAm][NO3] were larger than 700 kJ mol(-1) when the charged isolated ions were assumed to be gas species. However, the Delta H-vap were close to experimental measurements when the gas species assumed to be anion-cation pairwise, indicating that the different conformational ion-pairs can coexist in the gas phase when the IL is evaporated. Particularly for the protic IL, [EtAm][NO3], even the neutral precursor molecules by proton transfer can occur in gas phase. In addition, it's found that the effect of hydrogen bonds on the vaporization cannot be negligible by comparing the Delta H-vap of [Emim][NTf2] with [Emmim][NTf2]. The in situ and calculated IR spectra provided the further proof that the ions are pairwise in gas phase. |
| Subtype | Article |
| WOS Headings | Science & Technology ; Physical Sciences |
| DOI | 10.1039/c3cp44493g |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | HYDROGEN-BONDS ; ELECTRONIC-STRUCTURE ; INITIO CALCULATIONS ; VAPOR-PRESSURE ; VAPORIZATION ; ENTHALPIES ; THERMODYNAMICS ; DISTILLATION ; SPECTROSCOPY ; SIMULATIONS |
| WOS Research Area | Chemistry ; Physics |
| WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| WOS ID | WOS:000316803500033 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/13394 |
| Collection | 研究所（批量导入） |
| Affiliation | Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100190, Peoples R China |
| Recommended Citation GB/T 7714 | Dong, Kun,Zhao, Lidong,Wang, Qian,et al. Are ionic liquids pairwise in gas phase? A cluster approach and in situ IR study[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2013,15(16):6034-6040. |
| APA | Dong, Kun,Zhao, Lidong,Wang, Qian,Song, Yuting,&Zhang, Suojiang.(2013).Are ionic liquids pairwise in gas phase? A cluster approach and in situ IR study.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,15(16),6034-6040. |
| MLA | Dong, Kun,et al."Are ionic liquids pairwise in gas phase? A cluster approach and in situ IR study".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 15.16(2013):6034-6040. |
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| File Name/Size | DocType | Version | Access | License | ||
| Are ionic liquids pa（1945KB） | 期刊论文 | 出版稿 | 限制开放 | CC BY-NC-SA | Application Full Text | |
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