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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

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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.

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Acknowledgments

This work is financially supported by the National Natural Science Foundation of China (No. 21176243 and No. 51274186). The Computer Network Information Center (CNIC) is also acknowledged for high-performance computing services.

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Authors and Affiliations

  1. Qinghai Institute of Salt Lakes, Chinese Academy of Sciences, Xining, 810008, Peoples Republic of China

    Chao Zhang, Yongzhong Jia, Yan Jing & Huaiyou Wang

  2. Information center of Xining Municipal Commission of development and Reformniversity of Chinese Academy of Sciences, Xining, 810008, Peoples Republic of China

    Kai Hong

Authors
  1. Chao Zhang
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  2. Yongzhong Jia
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  3. Yan Jing
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  4. Huaiyou Wang
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Correspondence to Chao Zhang.

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Zhang, C., Jia, Y., Jing, Y. 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 Mol Model 20, 2374 (2014). https://doi.org/10.1007/s00894-014-2374-6

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  • DOI: https://doi.org/10.1007/s00894-014-2374-6

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