ISIS Neutron and Muon Source Data Journal

Molecular aggregation in the melt of Flurbiprofen

Abstract: Crystallisation from the melt can lead to different crystal forms than from solution due to the absence of structure-guiding solute-solvent interactions. This phenomenon has been shown to lead to novel crystal forms of paracetamol, aspirin and nicotinamide even after decades of research. The fundamental driving forces of this behaviour is not yet understood. We propose to investigate the pre-crystallisation aggregation in the melt of the NSAID flurbiprofen. In preliminary 1H CPMAS ssNMR studies we could detect a clear change in molecular interactions in the carboxylic acid group when cooling the melt. In addition we detected strong relaxation in the crystalline state over time. We now propose to collect neutron total scattering data on the melt of flurbiprofen above the melting point and in the stable supercooled state to elucidate the presence and change in molecular clusters.

Principal Investigator: Dr Katharina Edkins
Local Contact: Dr Terri-Louise Hughes
Experimenter: Miss Abbie Madden
Experimenter: Mr Alexander Park
Experimenter: Mr Edison Gushque
Experimenter: Ms Katharina Miller

DOI: 10.5286/ISIS.E.RB2220146

ISIS Experiment Number: RB2220146

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 Katharina Edkins et al; (2026): Molecular aggregation in the melt of Flurbiprofen, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2220146

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