We report on the thermodynamic, structural, and dynamic properties of a recently proposed deep eutectic solvent, formed by choline acetate (ChAc) and urea (U) at the stoichiometric ratio 1:2, hereinafter indicated as ChAc:U. Although the crystalline phase melts at 36-38 degrees C depending on the heating rate, ChAc:U can be easily supercooled at sub-ambient conditions, thus maintaining at the liquid state, with a glass-liquid transition at about -50 degrees C. Synchrotron high energy x-ray scattering experiments provide the experimental data for supporting a reverse Monte Carlo analysis to extract structural information at the atomistic level. This exploration of the liquid structure of ChAc:U reveals the major role played by hydrogen bonding in determining interspecies correlations: both acetate and urea are strong hydrogen bond acceptor sites, while both choline hydroxyl and urea act as HB donors. All ChAc:U moieties are involved in mutual interactions, with acetate and urea strongly interacting through hydrogen bonding, while choline being mostly involved in van der Waals mediated interactions. Such a structural situation is mirrored by the dynamic evidences obtained by means of H-1 nuclear magnetic resonance techniques, which show how urea and acetate species experience higher translational activation energy than choline, fingerprinting their stronger commitments into the extended hydrogen bonding network established in ChAc:U

Liquid structure and dynamics in the choline acetate:urea 1:2 deep eutectic solvent / Triolo, A; Di Pietro, Me; Mele, A.; Lo Celso, F.; Brehm, M.; Di Lisio, V.; Martinelli, A.; Chater, P.; Russina, O. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 154:24(2021), pp. 1-11. [10.1063/5.0054048]

Liquid structure and dynamics in the choline acetate:urea 1:2 deep eutectic solvent

Martinelli A.
Data Curation
;
Russina O
Ultimo
Conceptualization
2021

Abstract

We report on the thermodynamic, structural, and dynamic properties of a recently proposed deep eutectic solvent, formed by choline acetate (ChAc) and urea (U) at the stoichiometric ratio 1:2, hereinafter indicated as ChAc:U. Although the crystalline phase melts at 36-38 degrees C depending on the heating rate, ChAc:U can be easily supercooled at sub-ambient conditions, thus maintaining at the liquid state, with a glass-liquid transition at about -50 degrees C. Synchrotron high energy x-ray scattering experiments provide the experimental data for supporting a reverse Monte Carlo analysis to extract structural information at the atomistic level. This exploration of the liquid structure of ChAc:U reveals the major role played by hydrogen bonding in determining interspecies correlations: both acetate and urea are strong hydrogen bond acceptor sites, while both choline hydroxyl and urea act as HB donors. All ChAc:U moieties are involved in mutual interactions, with acetate and urea strongly interacting through hydrogen bonding, while choline being mostly involved in van der Waals mediated interactions. Such a structural situation is mirrored by the dynamic evidences obtained by means of H-1 nuclear magnetic resonance techniques, which show how urea and acetate species experience higher translational activation energy than choline, fingerprinting their stronger commitments into the extended hydrogen bonding network established in ChAc:U
2021
nuclear-magnetic-resonance; molecular-dynamics; ionic liquid; sfree analyzer; Monte-Carlo chloride scattering water nanostructure nanoscale
01 Pubblicazione su rivista::01a Articolo in rivista
Liquid structure and dynamics in the choline acetate:urea 1:2 deep eutectic solvent / Triolo, A; Di Pietro, Me; Mele, A.; Lo Celso, F.; Brehm, M.; Di Lisio, V.; Martinelli, A.; Chater, P.; Russina, O. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 154:24(2021), pp. 1-11. [10.1063/5.0054048]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1607777
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