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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 PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume15Issue:16Pages:6034-6040
AbstractIn 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.
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1039/c3cp44493g
Indexed BySCI
Language英语
WOS KeywordHYDROGEN-BONDS ; ELECTRONIC-STRUCTURE ; INITIO CALCULATIONS ; VAPOR-PRESSURE ; VAPORIZATION ; ENTHALPIES ; THERMODYNAMICS ; DISTILLATION ; SPECTROSCOPY ; SIMULATIONS
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000316803500033
Citation statistics
Cited Times:31[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/13394
Collection研究所(批量导入)
AffiliationChinese 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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