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
文献类型：期刊论文
| 作者 | Zhang, Chao1; Jia, Yongzhong1 ; Jing, Yan1; Wang, Huaiyou1; Hong, Kai2
|
| 刊名 | JOURNAL OF MOLECULAR MODELING
 |
| 出版日期 | 2014-08-01 |
| 卷号 | 20期号:8 |
| 关键词 | Chcl-mgcl2 Center Dot 6h(2)o Dft Infrared Spectrum Molecular Structure |
| 文献子类 | Article |
| 英文摘要 | 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. |
| WOS关键词 | IONIC LIQUIDS ; ETHYLENE-GLYCOL ; ZINC ; ELECTRODEPOSITION ; BERYLLIUM ; HYDRATION ; ANALOGS ; SALTS ; LEVEL ; PAIRS |
| WOS研究方向 | Biochemistry & Molecular Biology ; Biophysics ; Chemistry ; Computer Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000340869400043 |
| 源URL | [http://ir.isl.ac.cn/handle/363002/5733]  |
| 专题 | 青海盐湖研究所_青海盐湖研究所知识仓储 青海盐湖研究所_盐湖资源综合利用工程技术中心 青海盐湖研究所_盐湖资源与化学实验室 中国科学院青海盐湖研究所 |
| 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). |
入库方式： OAI收割
来源：青海盐湖研究所
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