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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

Chao Zhang, Yongzhong Jia, Yan Jing, Huaiyou Wang, Kai Hong

J Mol Model. 2014 Aug;20(8):2374.

PMID: 25031082

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.

Chemicals Related in the Paper:

Catalog Number Product Name Structure CAS Number Price
AP7791186 Magnesium chloride hexahydrate Magnesium chloride hexahydrate 7791-18-6 Price
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