DFT calculation and experimental validation on the interactions of   bis(trifluoromethylsulfonyl)imide and hexafluorophosphate with cesium

doi:10.1016/j.molstruc.2017.07.048

CORC > 北京大学 > 化学与分子工程学院

	DFT calculation and experimental validation on the interactions of bis(trifluoromethylsulfonyl)imide and hexafluorophosphate with cesium
	Sun, Taoxiang ; Duan, Wuhua ; Wang, Yaxing ; Hu, Shaowen ; Wang, Shuao ; Chen, Jing ; Shen, Xinghai
刊名	JOURNAL OF MOLECULAR STRUCTURE
	2017
关键词	Ionic liquids Cesium DFT calculation Crystal structure TEMPERATURE IONIC LIQUIDS POLARIZABLE CONTINUUM MODEL CROWN-ETHERS SOLVENT-EXTRACTION DENSITY SELECTIVITY CS+
DOI	10.1016/j.molstruc.2017.07.048
英文摘要	Bis(trifluoroniethylsulfonyl)imide (NTf2-) and hexafluorophosphate (PF6-) are the most frequently used anions for hydrophobic ionic liquids (ILs) which have been considered as promising solvents in the extraction of cesium ions. The interactions of NTf2- and PF6- with Cs+ were explored in this work. The results of DFT calculation indicated that both Cs+ and Cs(18C6)(+)prefer to interact with two NTf(-)2 or PF6- anions in gas phase, where 18C6 is 18-crown-6. The complex of Cs(NTf2)(-)(2) was observed in electrospray ionization mass spectrometry (ESI-MS), and the complexes of [Cs(18C6)NTf2](2) and [Cs(18C6)PF6](2) were crystallized in which Cs(18C6)(+) interacted with two anions. The interactions of NTf2- with cesium resulted in a synergistic effect between dicyclohexano-18-crown-6 (DCH18C6) and NTf2- in the extraction of Cs+ using n-octanol as diluent. However, DFT calculation revealed that the complex Cs(DCH18C6)(+) interacted with one NTf2- anion was more thermodynamically stable than that with two anions in organic phase, different from that in gas phase. (C) 2017 Elsevier B.V. All rights reserved.; National Natural Science Foundation of China [21401115, 51425403]; Program for Changjiang Scholars and Innovative Research Team in University [IRT13026]; SCI(E); ARTICLE; 206-212; 1148
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/470383]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Sun, Taoxiang,Duan, Wuhua,Wang, Yaxing,et al. DFT calculation and experimental validation on the interactions of bis(trifluoromethylsulfonyl)imide and hexafluorophosphate with cesium[J]. JOURNAL OF MOLECULAR STRUCTURE,2017.
APA	Sun, Taoxiang.,Duan, Wuhua.,Wang, Yaxing.,Hu, Shaowen.,Wang, Shuao.,...&Shen, Xinghai.(2017).DFT calculation and experimental validation on the interactions of bis(trifluoromethylsulfonyl)imide and hexafluorophosphate with cesium.JOURNAL OF MOLECULAR STRUCTURE.
MLA	Sun, Taoxiang,et al."DFT calculation and experimental validation on the interactions of bis(trifluoromethylsulfonyl)imide and hexafluorophosphate with cesium".JOURNAL OF MOLECULAR STRUCTURE (2017).