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Insight into Hydrogen Bonding of Uranyl Hydroxide Layers and Capsules by Use of ¹H Magic-Angle Spinning NMR Spectroscopy

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https://ir.library.oregonstate.edu/concern/articles/3t945s65p

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  • Solid-state ¹H magic-angle spinning (MAS) NMR was used to investigate local proton environments in anhydrous [UO₂(OH)₂] (α-UOH) and hydrated uranyl hydroxide [(UO₂)₄O(OH₆ 6·5H₂O (metaschoepite). For the metaschoepite material, proton resonances of the μ₂-OH hydroxyl and interlayer waters were resolved, with two-dimensional (2D) double-quantum (DQ) ¹H–¹H NMR correlation experiments revealing strong dipolar interactions between these different proton species. The experimental NMR results were combined with first-principles CASTEP GIPAW (gauge including projector-augmented wave) chemical shift calculations to develop correlations between hydrogen-bond strength and observed ¹H NMR chemical shifts. These NMR correlations allowed characterization of local hydrogen-bond environments in uranyl U₂₄ capsules and of changes in hydrogen bonding that occurred during thermal dehydration of metaschoepite.
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  • Alam, T. M., Liao, Z., Nyman, M., & Yates, J. (2016). Insight into Hydrogen Bonding of Uranyl Hydroxide Layers and Capsules by Use of 1H Magic-Angle Spinning NMR Spectroscopy. The Journal of Physical Chemistry C, 120(19), 10675-10685. doi:10.1021/acs.jpcc.6b02692
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  • 120
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  • 19
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  • Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, of the United States Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. The work at Oregon State University was funded by the Materials Science of Actinides, an Energy Frontier Research Center funded by the Department of Energy, Office of Science, Office of Basic Energy Sciences under Award DE-SC0001089.
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