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Instruments / Technical Area	Publication Details	Published
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
I15-1-X-ray Pair Distribution Function (XPDF)	Structure of anisole derivatives by total neutron and X-ray scattering: Evidences of weak C H⋯O and C H⋯π interactions in the liquid state Alessandro Triolo , Fabrizio Lo Celso , Natalia V. Plechkova , Francesca Leonelli , Sabrina Gärtner , Dean S. Keeble , Olga Russina Journal Of Molecular Liquids DOI: 10.1016/j.molliq.2020.113795 Diamond Proposal Number(s): [23149] Show Abstract ▼ Abstract: High resolution, total neutron and X-ray scattering data have been used in synergy with Molecular Dynamics simulations to access atomistic scale insight into the structure of anisole and 2,3,5-trimethylanisole, two aromatic compounds bearing an electron-donating methoxy group. A detailed description is provided for the main interactions occurring in these systems, including π-π stacking and weak hydrogen bonding correlations: CH⋯O and CH⋯π. The existence of preferential orientations of the first shell coordinating molecules and the specific nature of the interactions involving the π cloud and the polar methoxy group have been reported and discussed.	Jul 2020
I15-1-X-ray Pair Distribution Function (XPDF)	Structural features of selected protic ionic liquids based on a super-strong base Alessandro Triolo , Fabrizio Lo Celso , Carlo Ottaviani , Pengju Ji , Giovanni Battista Appetecchi , Francesca Leonelli , Dean S. Keeble , Olga Russina Physical Chemistry Chemical Physics DOI: 10.1039/C9CP03927A Diamond Proposal Number(s): [21486] Show Abstract ▼ Abstract: Protic Ionic Liquids (PIL) prepared from super-strong base 1,7-diazabicyclo[5.4.0]undec-7-ene (DBU) and super-strong acids, trifluoromethane sulfonic acid (TfOH) and (trifluoromethanesulfonyl)-(nonafluorobutylsulfonyl)imide, (IM14H), have been prepared ([DBUH][TfO] and [DBUH][IM14], respectively; the latter for the first time) and their chemical physical properties and structural features been explored using a synergy of experimental and computational tools. The short range order in neat DBU, as well as the long range structural correlations induced by charge correlation and hydrogen bonding interactions in the ionic liquids, have been explored at ambient conditions, where these compounds are proposed for a variety of applications. Similarly to other [DBUH]-based PILs, the probed ones behave as good ionic liquids. Molecular Dynamics-rationalised X-ray diffraction patterns show the major role played by hydrogen bonding in affecting morphology in these systems. Additionally we find further evidence of the existence of fluorous domains in [DBUH][IM14], thus potentially extending the range of applications for these PILs.	Oct 2019

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