Single crystal neutron diffraction study of polymorphism in para-aminobenzoic acid

DOI

In ongoing studies of the two known para-aminobenzoic acid (PABA) polymorphs we discovered that near-edge X-ray absorption fine structure (NEXAFS) measurements permit determination of hydrogen bond lengths in organic crystal structures with an accuracy hitherto only achievable by neutron diffraction. Unfortunately neutron diffraction data are currently not available. We therefore propose use of single crystal neutron diffraction to determine H locations to confirm N-H bond lengths determined by NEXAFS analysis. NEXAFS is unique to each polymorph, reflecting differences in local electronic and bonding environments. We found dramatic improvements in ab initio predictions of material properties on replacing N-H bond lengths predicted by single crystal XRD with those obtained by NEXAFS analysis. The envisaged neutron diffraction would independently validate conclusions drawn from NEXAFS.

Identifier
DOI https://doi.org/10.5286/ISIS.E.55387321
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/55387321
Provenance
Creator Professor Sven Schroeder; Dr Joanna Stevens; Miss Rachel Sullivan; Mr Adrian Gainar; Miss Sin Yuen Chang; Miss RACHEL SULLIVAN
Publisher ISIS Neutron and Muon Source
Publication Year 2017
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; Construction Engineering and Architecture; Engineering; Engineering Sciences; Natural Sciences
Temporal Coverage Begin 2014-07-20T23:00:00Z
Temporal Coverage End 2014-07-28T23:00:00Z