ISIS Neutron and Muon Source Data Journal

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

Abstract: 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.

Principal Investigator: Professor Bo Iversen
Local Contact: Dr Dominic Fortes
Experimenter: Dr Mads Joergensen
Experimenter: Mr Kasper Tolborg

DOI: 10.5286/ISIS.E.RB1610011

ISIS Experiment Number: RB1610011

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Professor Bo Iversen et al; (2016): X-N Charge Density and Isotope Effects in the Low-Barrier N-H…N Hydrogen Bonds in H3Co(CN)6 and D3Co(CN)6, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1610011

Data is released under the CC-BY-4.0 license.