ISIS Neutron and Muon Source Data Journal

Single Crystal Neutron Diffraction Study of a photo-active pyrene derivative

Abstract: The compound proposed for this study is an interesting example of how strongly spectroscopic properties of pyrene derivatives in the solid state can depend on the crystal packing environment. We intend to study that effect by means of experimental electron density analysis and theoretical calculations. We have already collected high quality, high resolution X-ray data for the compound, necessary to refine aspherical model of experimental electron density. High quality neutron data are necessary to provide an accurate description of molecular geometry, in particular the exact hydrogen atom positions and atomic displacements, that cannot be obtained otherwise. We propose to conduct two single crystal neutron diffraction experiments at 20K and 90K in order to obtain accurate atomic positions and verify the presence/absence of anharmonic vibrations in the molecule.

Principal Investigator: Dr Anna Makal
Experimenter: Dr Matthias Gutmann
Experimenter: Professor Krzysztof Wozniak

DOI: 10.5286/ISIS.E.RB1620009

ISIS Experiment Number: RB1620009

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
Select the data format above to find out more about it.

Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Anna Makal et al; (2016): Single Crystal Neutron Diffraction Study of a photo-active pyrene derivative, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1620009

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