ISIS Neutron and Muon Source Data Journal

Hydrogen bonding in pure deuterated ethanol at solid state

Abstract: Although very familiar, ethanol has a complex phase diagram. Surprisingly, structural information is very scarce. For pure ethanol, only one structural determination at low temperature in 1976 exists so far in the literature. The monoclinic Pc unit cell contains two independent molecules, only H-connected via the enol functional group, but C-H bonds lengths are questionable, as expected from old X-ray data. Neutron data are mandatory to properly explore bonding mechanisms in ethanol, vital for construction of reliable simulations of molecular structures with alcohol groups. Proposal focuses on the precise structure determination of this stable monoclinic phase of perdeuterated ethanol. Due to the monoclinic symmetry, at least 6 orientations (8-10h each) are needed plus one day to prepare the sample in situ: we ask 4 days of beamtime on SXD.

Principal Investigator: Dr Marie-Hélène Lemée
Local Contact: Dr Silvia Capelli
Experimenter: Professor Jean-Pierre Gaspard [Deactivated]
Experimenter: Dr Ivo Rietveld
Experimenter: Dr Inés Puente Orench

DOI: 10.5286/ISIS.E.RB2010572

ISIS Experiment Number: RB2010572

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Marie-Hélène Lemée et al; (2020): Hydrogen bonding in pure deuterated ethanol at solid state, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2010572