Deep-eutectic solvents (DESs) gained attention of researchers as green solvents. Making binary mixtures of DESs with appropriate cosolvents is a strategy to obtain more favorable mixtures. Here, structural features and hydrogen bonding (H-bonding) properties of binary mixtures containing ethaline (ETH) DES, (choline chloride (ChCl):2 ethylene glycol (EG)) with N,N-dimethylformamide (DMF) are reported. Such investigations are carried out by density functional theory (DFT) calculations. The results show that in ETH-DMF mixtures, DMF molecules can hardly overcome the strong Columbic interaction and doubly ionic H-bonds between the ions Ch and Cl or the ionic H-bonds between Ch and EG. Upon EG addition to ChCl to obtain ETH or DMF addition to ETH, the Cl Ch connectivity decreases, implying charge delocalization from Cl to other components rather than Ch. This is supported by the blue shift of Ch hydroxyl observed in the calculated infrared spectra.
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| http://dx.doi.org/10.1016/j.jmgm.2021.107966 | DOI Listing |
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