ISIS Neutron and Muon Source Data Journal
This is a page describing data taken during an experiment at the ISIS Neutron and Muon Source. Information about the ISIS Neutron and Muon Source can be found at https://www.isis.stfc.ac.uk.
Hydrogen disorder in benzoic acid
Abstract: In a previous experiment on VESUVIO (RB 1520359) we aimed at investigating para-iodo-benzoic acid (IBA), in particular the onset in temperature for the appearance of the hydrogen disorder in the crystal as compared to the parent compound benzoic acid (BA). The nature of the disordered positions of the hydrogen atoms in substituted crystalline benzoic acids is a long standing debate. The disorder in the main compound, benzoic acid (BA), has been investigated with many different techniques ranging from crystallography to vibrational spectroscopy and interpretations are ranging from chemical tautomerism to quantum condensation. Our NCS results show also that the origin of the disorder is due to thermally activated stochastic proton jumps across the hydrogen bond. To reinforce this hypothesis, we propose to measure a partially deuterated BA.
Principal Investigator: Dr Silvia Capelli
Experimenter: Dr Matthew Krzystyniak
DOI: 10.5286/ISIS.E.RB1710494
ISIS Experiment Number: RB1710494
| Part DOI | Instrument | Public release date | Download Link |
|---|---|---|---|
| 10.5286/ISIS.E.84779265 | VESUVIO | 31 March 2020 | Download |
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 Silvia Capelli et al; (2017): Hydrogen disorder in benzoic acid, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1710494
Data is released under the CC-BY-4.0 license.
