X-N Charge Density and Isotope Effects in the Low-Barrier N-H…N Hydrogen Bonds in H3Co(CN)6 and D3Co(CN)6

DOI

Our goal with this project is to gain insight into the bonding mechanisms of low barrier N-H…N hydrogen bonds and how increased thermal energy changes the charge density distribution of these strong hydrogen bonds. Furthermore we wish to study how the isotope effect manifests itself in the charge density.To study the charge density one need highly accurate and high resolution X-ray diffraction data. However, in this case due to the weak X-ray scattering power of hydrogen/deuterium, neutron data is needed to describe the position and thermal motion of H/D. Both X-ray and neutron diffraction data is combined in one refinement, a so-called X-N charge density refinement. We already have collected high resolution and high quality X-ray data and therefore, we ask for beam time to complete the neutron diffraction experiments.

Identifier
DOI https://doi.org/10.5286/ISIS.E.73946183
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/73946183
Provenance
Creator Professor Bo Iversen; Dr Dominic Fortes; Dr Mads Joergensen; Mr Kasper Tolborg
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 2016-03-03T00:00:00Z
Temporal Coverage End 2016-03-08T00:00:00Z