A paper on "The free-energy barrier to hydride transfer across a dipalladium complex" has appeared online in Faraday Discussions. Key results are the determination of the transfer dynamics of a single hydrogen atom with relation to a two-palladium metal centre Pd-Pd-H, something which is of interest with respect to chemical catalysis.
The study reveals that anharmonicity of the hydride environment is so pronounced that there is complete failure of the harmonic model for the hydride ligand.
This collaborative work, between University of Tasmania, Oak Ridge National Laboratory and ANSTO, features density-functional theory calculations backed up by inelastic neutron scattering experiments on the TOSCA spectrometer at the ISIS spallation source in the UK.
Selective deuteration of the molecules was done by the National Deuteration Facility, and this study constitutes the first use of NDF-produced material for an inelastic neutron scattering study. In the near future, similar neutron experiments will be possible on TAIPAN's beryllium-filter option, which is currently in commissioning.
The full reference for the articles is: The free-energy barrier to hydride transfer across a dipalladium complex C. R. Vanston, G. J. Kearley, A.J. Edwards, T. A. Darwish, N. R. Desouza, A. J. Ramirez-Cuesta and M. G. Gardiner, Faraday Discussion, 2015, Advance Article DOI: 10.1039/C4FD00182F
Published: 10/02/2015