ISIS Neutron and Muon Source Data Journal

High-Pressure Structural Behaviour of 2,2,2-trifluoro-ethanol

Abstract: In the mono-alcohols (ROH) there is a competition between the packing requirements of the R-group and the demand for the hydroxyl groups to be sufficiently close for hydrogen bonding to occur. The adopted packing motifs can be chains, or catemers, if the R-group is sufficiently small. For bulkier R-groups the molecules may no longer form hydrogen bonded catemers but cyclic dimer, trimer, tetramer or hexamer rings can be created. We have been studying a series of ROH systems at pressure and we have recently found a previously unobserved structure of 2,2,2-trifluoro-ethanol where the R-groups are small enough to allow catemer formation. The neighbouring catemers have a bridging O…O contact of 2.899 Å which is comparable to the 2.760 Å distance between the oxygen atoms involved in the hydrogen bonds. It can be envisaged that a cross-linking hydrogen bond could be formed at higher pressure.

Principal Investigator: Dr David Allan
Experimenter: Dr Sarah Barnett
Experimenter: Dr Craig Bull

DOI: 10.5286/ISIS.E.RB1820042

ISIS Experiment Number: RB1820042

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 David Allan et al; (2018): High-Pressure Structural Behaviour of 2,2,2-trifluoro-ethanol, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1820042

Data is released under the CC-BY-4.0 license.