ISIS Neutron and Muon Source Data Journal

The structure of liquid pyrrole and solutions of benzene in pyrrole and methylamine: N-H··pi interactions in the liquid state

Abstract: The aim of this proposal is to determine the structure of pure liquid pyrrole and solutions of benzene in liquid methylamine and pyrrole. From this study, we expect gain new understanding of N-H···pi and N(-H)···H-C weak hydrogen bonds, with wide practical and fundamental implications across the chemical, physical and biological sciences. This work will exploit thorough H/D isotope substitution and the wide Q-range of NIMROD. The latter is important to establish the extent of any local molecular clustering. We will use empirical potential structure refinement (EPSR) to analyse our data, complemented by classical Monte Carlo simulations.

Principal Investigator: Professor Neal Skipper
Experimenter: Dr Camilla Di Mino
Local Contact: Dr Tom Headen
Experimenter: Dr Adam Clancy
Experimenter: Dr Andrea Sella
Experimenter: Ms Miroslava Novoveska

DOI: 10.5286/ISIS.E.RB2510229

ISIS Experiment Number: RB2510229

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:
Professor Neal Skipper et al; (2025): The structure of liquid pyrrole and solutions of benzene in pyrrole and methylamine: N-H··pi interactions in the liquid state, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2510229

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