Accurate H atomic parameters for charge densities in polymorphic materials

DOI

Polymorphism is a common feature of many molecular materials The "Holy Grail" would be the ability to predict the appearance of polymorphism in a particular molecular system, and predict the solid structures adopted. With this in view we propose to examine polymorphic systems using the experimental QTAIM charge density approach, to provide detailed information about the intermolecular interactions. The fundamental data for these studies are high resolution X-ray diffraction data, obtained from both laboratory and synchrotron sources. However the treatment of the H atoms is often crucial in obtaining a proper deconvolution of thermal motion from charge density effects. It is therefore highly desirable to obtain direct experimental evidence for the anisotropic thermal motion. We propose to obtain single crystal neutron data from SXD on two polymorphs of sulfathiazole and cabamazepine.

Identifier
DOI https://doi.org/10.5286/ISIS.E.24079456
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/24079456
Provenance
Creator Ms Ioana Sovago
Publisher ISIS Neutron and Muon Source
Publication Year 2013
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 Photon- and Neutron Geosciences
Temporal Coverage Begin 2010-04-22T09:31:07Z
Temporal Coverage End 2010-08-12T07:15:46Z