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Deep Eutectic-Water Binary Solvent Associations Investigated by Vibrational Spectroscopy and Chemometrics

Abstract

Investigation of the behaviour of deep eutectic solvents as novel green solvents in the presence of other solvents is of great interest. In this study the behaviour of a common natural deep eutectic solvent (DES), namely choline chloride-glycerol deep eutectic solvent (GDES), was studied in the presence of water. Detailed study of the association of the two solvents was performed by integration of two vibrational spectroscopic methods (FTIR and Raman spectroscopy) followed by multivariate analysis. Moreover, the binary mixture of glycerol (Gly) as one of the liquid constituents of GDES, and water was explored under the same conditions. A quintuplet and ternary systems were resolved for GDES-water and Gly-water probes, respectively using multivariate analysis on the global data (multi-technique and multi-experiment data arrangement). The results confirmed that in the presence of water, the GDES showed different behaviour from its components. Therefore, DESs can be introduced as an independent solvent with its unique properties. Also, different H-bond interaction energies of GDES and its pure components in the presence of water was shown by theoretical calculations based on density functional theory framework. To investigate the effects of water on the structure of GDES, molecular dynamics simulations of GDES/water liquid mixture have been perfomed at 0.9 mole fraction of water.

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Publication details

The article was received on 18 Jan 2018, accepted on 04 Jun 2018 and first published on 04 Jun 2018


Article type: Paper
DOI: 10.1039/C8CP00409A
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Deep Eutectic-Water Binary Solvent Associations Investigated by Vibrational Spectroscopy and Chemometrics

    R. Ahmadi, B. Hemmateenejad, A. Safavi, Z. Shojaeifard, A. Shahsavar, A. Mohajeri, A. R. Zolghadr and M. Heydari-Dokoohaki, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP00409A

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