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Study of the electronic structure of ditechnetium heptaoxide (Tc2O7) by solid-state NMR spectroscopy and ab initio computational methods.


EMSL Project ID
30402

Abstract

The electronic structure of ditechnetium heptaoxide (Tc2O7) will be studied by solid-state NMR spectroscopy in combination with ab initio computational methods. Electric field gradient and shielding tensors determined by NMR experiments for both the metal and the oxygens can be used to infer a highly detailed picture of electronic distributions over the entire molecule. The experimental work will take advantage of unique abilities at EMSL to analyze polycrystalline Tc solids by 99Tc and 17O NMR spectroscopy, while the theory effort will utilize the EMSL supercomputer to undertake the computationally demanding task of calculating NMR parameters for a molecule containing a high-Z transition metal. Because of the prevalence of 99Tc in nuclear waste, and the potential of Tc(VII) oxides to disperse in the environment, this project connects directly with the EMSL Science Theme area in Geochemistry/Biogeochemistry.

Project Details

Project type
Exploratory Research
Start Date
2008-12-18
End Date
2009-12-20
Status
Closed

Team

Principal Investigator

Alfred Sattelberger
Institution
Argonne National Laboratory

Team Members

Kenneth Czerwinski
Institution
University of Nevada, Las Vegas

Frederic Poineau
Institution
University of Nevada, Las Vegas

Wibe De Jong
Institution
Lawrence Berkeley National Laboratory

Herman Cho
Institution
Pacific Northwest National Laboratory