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2016 ; 120
(32
): 7851-8
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(17)O NMR Investigation of Water Structure and Dynamics
#MMPMID27454747
Keeler EG
; Michaelis VK
; Griffin RG
J Phys Chem B
2016[Aug]; 120
(32
): 7851-8
PMID27454747
show ga
The structure and dynamics of the bound water in barium chlorate monohydrate were
studied with (17)O 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. (17)O NMR parameters of the water were determined, and the
effects of torsional oscillations of the water molecule on the (17)O quadrupolar
coupling constant (CQ) were delineated with variable temperature MAS NMR. With
decreasing temperature and reduction of the librational motion, we observe an
increase in the experimentally measured CQ explaining the discrepancy between
experiments and predictions from density functional theory. In addition, at low
temperatures and in the absence of (1)H decoupling, we observe a well-resolved
(1)H-(17)O 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 (1)H-(17)O dipoles and the (1)H-(1)H
dipole.
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