Hydrogen Disorder in the molecular complex 5-fluorocytosine: 3,5-dinitrobenzoic acid

DOI

As part of our program in understanding hydrogen bonding systems, exploiting crystal engineering in our synthesis of complexes containing desired HB motifs, we investigate hydrogen bonded base-pairing of nucleic acid bases and pseudo-base-pairing with related planar moieties, currently focusing on investigating the effect of fluorination on the HB geometry. The 1:1 molecular complex 5-fluorocytosine: 3,5-dinitrobenzoic acid exhibits base pairing between cytosine molecules, but unusually, the cytosine molecule is only half protonated. The 3,5-DNBA is also half protonated and forms a dimer. Both hydrogen bonded systems could be described by a single minimum centred H atom or by a disordered double minimum hydrogen bond, but X-ray diffraction does not resolve this subtlety. Neutron diffraction is thus required to resolve fully the subtle behaviour of these H bonded systems.

Identifier
DOI https://doi.org/10.5286/ISIS.E.24081113
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/24081113
Provenance
Creator Professor Chick Wilson; Mr Andras Kallay
Publisher ISIS Neutron and Muon Source
Publication Year 2014
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 2011-03-03T08:51:46Z
Temporal Coverage End 2011-03-07T15:37:07Z