Insight into 4-hydroxyacetophenone polymorphs from single crystal neutron diffraction measurements

DOI

Beside the lattice energy, vibrational entropy has an important contribution to polymorph stability. We have developed a new method (NoMoRe - Normal Mode Refinement), which allows estimating vibrational entropy from frequencies, which are obtained from calculations and refined against single crystal diffraction data. We decided to apply NoMoRe to polymorphs of 4-hydroxyacetophenone (HAP). We would like to conduct multi temperature single crystal neutron diffraction measurements on for both polymorphic forms of HAP and conduct normal mode refinements and from obtained frequencies compute vibrational entropy. Additionally in X-ray diffraction pattern for form II, at 100K we found small additional peaks in one direction. Appearance of those small satellite peaks is related to methyl group behavior. Neutrons will enable us to locate hydrogen atom positions and ADPs for methyl group of HAP.

Identifier
DOI https://doi.org/10.5286/ISIS.E.87750398
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/87750398
Provenance
Creator Dr Matthias Gutmann; Dr Anna A. Hoser; Mr Marcin Sztylko
Publisher ISIS Neutron and Muon Source
Publication Year 2020
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; Physics
Temporal Coverage Begin 2017-09-26T09:00:00Z
Temporal Coverage End 2017-10-02T09:00:00Z