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High-resolution 17O NMR spectroscopy of structural water

Author(s)
Keeler, Eric George; Michaelis, Vladimir K.; Wilson, Christopher Blake; Hung, Ivan; Wang, Xiaoling; Gan, Zhehong; Griffin, Robert Guy; ... Show more Show less
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Alternative title
High-resolution [superscript 17]O NMR spectroscopy of structural water
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Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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Abstract
The importance of studying site-specific interactions of structurally similar water molecules in complex systems is well known. We demonstrate the ability to resolve four distinct bound water environments within the crystal structure of lanthanum magnesium nitrate hydrate via [superscript 17]O solid state nuclear magnetic resonance (NMR) spectroscopy. Using high-resolution multidimensional experiments at high magnetic fields (18.8-35.2 T), each individual water environment was resolved. The quadrupole coupling constants and asymmetry parameters of the [superscript 17]O of each water were determined to be between 6.6 and 7.1 MHz, 0.83 and 0.90, respectively. The resolution of the four unique, yet similar, structural waters within a hydrated crystal via [superscript 17]O NMR spectroscopy demonstrates the ability to decipher the unique electronic environment of structural water within a single hydrated crystal structure.
Date issued
2019-04
URI
https://hdl.handle.net/1721.1/125937
Department
Massachusetts Institute of Technology. Department of Chemistry; Francis Bitter Magnet Laboratory (Massachusetts Institute of Technology)
Journal
Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Citation
Keeler, Eric G., et al., "High-resolution 17O NMR spectroscopy of structural water." Journal of Physical Chemistry B 123, 14 (2019): p. 3061-67 doi 10.1021/ACS.JPCB.9B02277 ©2019 Author(s)
Version: Author's final manuscript
ISSN
1520-6106

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