Investigations of Uranyl Fluoride Sesquihydrate (UO2F2 ·1.57H2O): Combining 19F Solid-State MAS NMR Spectroscopy and GIPAW Chemical Shift Calculations
High-resolution 19F magic angle spinning (MAS) NMR spectra were obtained for the uranium-bearing solid, uranyl fluoride (UO2F2 ·1.57H2O). While there are seven distinct crystallographic fluorine sites, the 19F NMR spectrum reveals six peaks at -33.3, 9.1, 25.7, 33.0, 39.0, and 48.2 ppm, with the peak at 33.0 ppm twice the intensity of all the others and therefore corresponding to two sites. To assign the peaks in the experimental spectra to crystallographic sites, 19F chemical shifts were calculated by using the GIPAW (Gauge Including Projector Augmented Waves) plane-wave pseudopotential approach for a DFT-optimized crystal structure. The peak assignments from DFT are consistent with 2D double-quantum (DQ) 19F MAS NMR experiments.
- Research Organization:
- Savannah River Site (SRS), Aiken, SC (United States)
- Sponsoring Organization:
- USDOE National Nuclear Security Administration (NNSA), Office of Defense Nuclear Nonproliferation
- Grant/Contract Number:
- AC09-08SR22470
- OSTI ID:
- 1487367
- Report Number(s):
- SRNL-L2200-2015-00089
- Journal Information:
- Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 122, Issue 34; ISSN 1089-5639
- Publisher:
- American Chemical SocietyCopyright Statement
- Country of Publication:
- United States
- Language:
- English
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