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Advisor(s)
Abstract(s)
Among different classes of ionic liquids (ILs), those with cyano-based anions have been of special interest due
to their low viscosity and enhanced solvation ability for a large variety of compounds. Experimental results
from this work reveal that the solubility of glucose in some of these ionic liquids may be higher than in water –
a well-known solvent with enhanced capacity to dissolve mono- and disaccharides. This raises questions on
the ability of cyano groups to establish strong hydrogen bonds with carbohydrates and on the optimal
number of cyano groups at the IL anion that maximizes the solubility of glucose. In addition to experimental
solubility data, these questions are addressed in this study using a combination of density functional theory
(DFT) and molecular dynamics (MD) simulations. Through the calculation of the number of hydrogen bonds,
coordination numbers, energies of interaction and radial and spatial distribution functions, it was possible to
explain the experimental results and to show that the ability to favorably interact with glucose is driven by
the polarity of each IL anion, with the optimal anion being dicyanamide.
Description
Keywords
Molecular dynamics Cyans-based ionic liquids Glucose Solubility
Citation
Batista, Marta L.S.; Passos, Helena; Henriques, Bruno J.M.; Maginn, Edward J.; Pinho, Simão; Freire, Mara G.; Gomes, José R.B.; Coutinho, João A.P. (2016). Why are some cyano-based ionic liquids better glucose solvents than water? Physical Chemistry Chemical Physics. ISSN 1463-9076. 18:28, p. 18958-18970