¹⁷O NMR Investigation of Water Structure and Dynamics
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Author(s)
Keeler, Eric George
Michaelis, Vladimir K.
Griffin, Robert Guy
Date Issued
August 2016
Journal
Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Citation
Keeler, Eric G. et al. “¹⁷O NMR Investigation of Water Structure and Dynamics.” The Journal of Physical Chemistry B 120, 32 (August 2016): 7851–7858 © 2016 American Chemical Society
Version
Author's final manuscript
Abstract
The structure and dynamics of the bound water in barium chlorate monohydrate were studied with ¹⁷O nuclear magnetic resonance (NMR) spectroscopy in samples that are stationary and spinning at the magic-angle in magnetic fields ranging from 14.1 to 21.1 T. ¹⁷O NMR parameters of the water were determined, and the effects of torsional oscillations of the water molecule on the ¹⁷O quadrupolar coupling constant (C[subscript Q]) were delineated with variable temperature MAS NMR. With decreasing temperature and reduction of the librational motion, we observe an increase in the experimentally measured C[subscript Q] explaining the discrepancy between experiments and predictions from density functional theory. In addition, at low temperatures and in the absence of ¹H decoupling, we observe a well-resolved ¹H-¹⁷O dipole splitting in the spectra, which provides information on the structure of the H₂O molecule. The splitting arises because of the homogeneous nature of the coupling between the two ¹H-¹⁷O dipoles and the ¹H-¹H dipole.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
Francis Bitter Magnet Laboratory (Massachusetts Institute of Technology)
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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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DOI of Published Version
https://doi.org/10.1021/ACS.JPCB.6B05755
