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

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  • Insight into Hydrogen Bonding of Uranyl Hydroxide Layers and Capsules by Use of H-1 Magic-Angle Spinning NMR Spectroscopy
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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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  • description.provenance : Approved for entry into archive by Patricia Black(patricia.black@oregonstate.edu) on 2016-06-22T16:24:39Z (GMT) No. of bitstreams: 2 AlamInsightHydrogenBonding.pdf: 2958973 bytes, checksum: c026e3559d14767ec2c03ecd5343f353 (MD5) AlamInsightHydrogenBondingFigureS1-S9andTableS1.pdf: 1034642 bytes, checksum: 166922b89427520f7a04e2591ede64ff (MD5)
  • description.provenance : Submitted by Patricia Black (patricia.black@oregonstate.edu) on 2016-06-22T16:24:21Z No. of bitstreams: 2 AlamInsightHydrogenBonding.pdf: 2958973 bytes, checksum: c026e3559d14767ec2c03ecd5343f353 (MD5) AlamInsightHydrogenBondingFigureS1-S9andTableS1.pdf: 1034642 bytes, checksum: 166922b89427520f7a04e2591ede64ff (MD5)
  • description.provenance : Made available in DSpace on 2016-06-22T16:24:39Z (GMT). No. of bitstreams: 2 AlamInsightHydrogenBonding.pdf: 2958973 bytes, checksum: c026e3559d14767ec2c03ecd5343f353 (MD5) AlamInsightHydrogenBondingFigureS1-S9andTableS1.pdf: 1034642 bytes, checksum: 166922b89427520f7a04e2591ede64ff (MD5) Previous issue date: 2016-05-19

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