title: 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.
abstract: 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 [ChxCly]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.
authors.affiliation: Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, Xining, 810008, Peoples Republic of China, zhangchaoqhu@126.com.
authors.forename: Chao
authors.initials: C
authors.lastname: Zhang
authors.forename: Yongzhong
authors.initials: Y
authors.lastname: Jia
authors.forename: Yan
authors.initials: Y
authors.lastname: Jing
authors.forename: Huaiyou
authors.initials: H
authors.lastname: Wang
authors.forename: Kai
authors.initials: K
authors.lastname: Hong
mesh_terms: D002712:Chlorides / Q000737:chemistry; D002794:Choline / Q000737:chemistry*; D004583:Electrons; D004595:Electroplating; D007477:Ions; D015636:Magnesium Chloride / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry*; D013052:Spectrometry, X-Ray Emission; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics; D014732:Vibration; D014961:X-Ray Diffraction
chemical_list: D002712:Chlorides; D007477:Ions; D012997:Solvents; D015636:Magnesium Chloride; D002794:Choline