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

DOI

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.

Identifier
DOI https://doi.org/10.5286/ISIS.E.82353382
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/82353382
Provenance
Creator Dr Anna Makal; Dr Matthias Gutmann; Professor Krzysztof Wozniak
Publisher ISIS Neutron and Muon Source
Publication Year 2019
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Chemistry; Natural Sciences
Temporal Coverage Begin 2016-09-21T09:00:00Z
Temporal Coverage End 2016-09-28T09:00:00Z