ISIS Neutron and Muon Source Data Journal

The effect of H/D isotopic replacement on the topology of the electron density in urea.

Abstract: The Quantum Theory of Atoms in Molecules (QTAIM) is the quantum mechanical way of looking at molecular structures and bonding. Developed by Richard Bader, QTAIM is built on concepts proper to the molecular structure hypothesis in which a functional grouping of atoms has an additive and characteristic set of properties, and uses the topology of the electron density to investigate the interactions in molecular systems. We propose to use QTAIM as a detecting tool in order to identify small changes in the electron density due to weak forces. In particular we would like to test the power of topological analysis in revealing small effects of H/D isotopic replacement. Single crystal neutron diffraction data are vital for the correct description of atoms in the analysis.

Principal Investigator: Dr Silvia Capelli
Experimenter: Dr Carlo Gatti

DOI: 10.5286/ISIS.E.RB1710505

ISIS Experiment Number: RB1710505

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
Select the data format above to find out more about it.

Data Citation

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

For Example:
Dr Silvia Capelli et al; (2017): The effect of H/D isotopic replacement on the topology of the electron density in urea., STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1710505

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