Main chemical species and molecular structure of deep eutectic solvent studied by experiments with DFT calculation: a case of choline chloride and magnesium chloride hexahydrate

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	Main chemical species and molecular structure of deep eutectic solvent studied by experiments with DFT calculation: a case of choline chloride and magnesium chloride hexahydrate
	Zhang, Chao 1; Jia, Yongzhong1 ; Jing, Yan1 ; Wang, Huaiyou1 ; Hong, Kai 2
	2014-08-01
发表期刊	JOURNAL OF MOLECULAR MODELING
卷号	20 期号:8
关键词	Chcl-mgcl2 Center Dot 6h(2)o Dft Infrared Spectrum Molecular Structure
摘要	The infrared spectrum of deep eutectic solvent of choline chloride and magnesium chloride hexahydrate was measured by the FTIR spectroscopy and analyzed with the aid of DFT calculations. The main chemical species and molecular structure in deep eutectic solvent of [MgClm(H2O)(6-m)](2-m) and [Ch(x)Cl(y)](x+y) complexes were mainly identified and the active ion of magnesium complex during the electrochemical process was obtained. The mechanism of the electrochemical process of deep eutectic solvent of choline chloride and magnesium chloride hexahydrate was well explained by combination theoretical calculations and experimental. Besides, based on our results we proposed a new system for the dehydration study of magnesium chloride hexahydrate.
语种	英语
引用统计
文献类型	期刊论文
条目标识符	http://ir.isl.ac.cn/handle/363002/5733
专题	青海盐湖研究所知识仓储中国科学院青海盐湖研究所盐湖资源综合利用工程技术中心盐湖资源与化学实验室
作者单位	1.Chinese Acad Sci, Qinghai Inst Salt Lakes, Xining 810008, Peoples R China 2.Chinese Acad Sci, Informat Ctr Xining Municipal Commiss Dev & Refor, Xining 810008, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Chao,Jia, Yongzhong,Jing, Yan,et al. Main chemical species and molecular structure of deep eutectic solvent studied by experiments with DFT calculation: a case of choline chloride and magnesium chloride hexahydrate[J]. JOURNAL OF MOLECULAR MODELING,2014,20(8).
APA	Zhang, Chao,Jia, Yongzhong,Jing, Yan,Wang, Huaiyou,&Hong, Kai.(2014).Main chemical species and molecular structure of deep eutectic solvent studied by experiments with DFT calculation: a case of choline chloride and magnesium chloride hexahydrate.JOURNAL OF MOLECULAR MODELING,20(8).
MLA	Zhang, Chao,et al."Main chemical species and molecular structure of deep eutectic solvent studied by experiments with DFT calculation: a case of choline chloride and magnesium chloride hexahydrate".JOURNAL OF MOLECULAR MODELING 20.8(2014).