Investigations of Uranyl Fluoride Sesquihydrate (UO₂F₂ ·1.57H₂O): Combining ¹⁹F Solid-State MAS NMR Spectroscopy and GIPAW Chemical Shift Calculations

Journal Article · Thu Jul 26 04:00:00 EDT 2018 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.8b04369· OSTI ID:1487367

DeVore, Michael A. ^[1]; Klug, Christopher A. ^[2]; Kriz, Maria R. ^[1]; Roy, Lindsay E. ^[1]; Wellons, Matthew S. ^[1]

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1. Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)
2. Naval Research Lab. (NRL), Washington, DC (United States)

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 (NA-20)
• 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, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 34 Vol. 122; ISSN 1089-5639
• Publisher: American Chemical Society
• Country of Publication: United States
• Language: English

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