Hydrogen bonding in pure deuterated ethanol at solid state

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.