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Instruments / Technical Area	Publication Details	Published	Actions
I15-1-X-ray Pair Distribution Function (XPDF)	Liquid structure and dynamics in the choline acetate:urea 1:2 deep eutectic solvent Alessandro Triolo , Maria Enrica Di Pietro , Andrea Mele , Fabrizio Lo Celso , Martin Brehm , Valerio Di Lisio , Andrea Martinelli , Philip Chater , Olga Russina The Journal Of Chemical Physics 154 DOI: 10.1063/5.0054048 Diamond Proposal Number(s): [27222] Open Access Show Abstract ▼ 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 °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 °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 1H 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.	Jun 2021

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I15-1-X-ray Pair Distribution Function (XPDF)

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

Alessandro Triolo , Maria Enrica Di Pietro , Andrea Mele , Fabrizio Lo Celso , Martin Brehm , Valerio Di Lisio , Andrea Martinelli , Philip Chater , Olga Russina

The Journal Of Chemical Physics 154

DOI: 10.1063/5.0054048

Diamond Proposal Number(s): [27222]