Isotope Effects on the17O,1H Coupling Constant and the17O–{1H} Nuclear Overhauser Effect in Water

Sergeyev, N. M.; Sergeyeva, Natalia D.; Raynes, W.T.

doi:10.1006/jmre.1998.1682

Cited by 26 publications

(11 citation statements)

References 18 publications

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“…1 H-17 O spin-spin coupling (~80 Hz) is also observed for gaseous oxygen in water, indicating that a higher degree of charge transfer is present when the molecule is relatively isolated compared to the liquid state. This value is consistent with previous measurements 26,27 .…”

Section: Resultssupporting

confidence: 94%

Thermal perturbation of NMR properties in small polar and non-polar molecules

Jaegers

Wang

2020

Sci Rep

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Water is an important constituent in an abundant number of chemical systems; however, its presence complicates the analysis of in situ 1 H MAS NMR investigations due to water's ease of solidification and vaporization, the large changes in mobility, affinity for hydrogen bonding interactions, etc., that are reflected by dramatic changes in temperature-dependent chemical shielding. To understand the evolution of the signatures of water and other small molecules in complex environments, this work explores the thermally-perturbed nMR properties of water in detail by in situ MAS nMR over a wide temperature range. our results substantially extend the previously published temperature-dependent 1 H and 17 O chemical shifts, linewidths, and spin-lattice relaxation times over a much wider range of temperatures and with significantly enhanced thermal resolution. The following major results are obtained: Hydrogen bonding is clearly shown to weaken at elevated temperatures in both 1 H and 17 o spectra, reflected by an increase in chemical shielding. At low temperatures, transient tetrahedral domains of H-bonding networks are evidenced and the observation of the transition between solid ice and liquid is made with quantitative considerations to the phase change. the 1 H chemical shift properties in other small polar and non-polar molecules have also been described over a range of temperatures, showing the dramatic effect hydrogen bonding perturbation on polar species. Gas phase species are observed and chemical exchange between gas and liquid phases is shown to play an important role on the observed nMR shifts. the results disclosed herein lay the foundation for a clear interpretation of complex systems during the increasingly popular in situ nMR characterization at elevated temperatures and pressures for studying chemical systems.

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Section: Resultssupporting

confidence: 94%

Thermal perturbation of NMR properties in small polar and non-polar molecules

Jaegers

Wang

2020

Sci Rep

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“…Experimental results obtained for nitromethane at 300 K and the calculated results at 300 K are in excellent agreement. The very accurate data of Sergeyev et al[303] obtained for 343 K reveal a small nonadditivity effect. If the non-additivity, NE, is defined as[303]:…”

mentioning

confidence: 86%

“…The very accurate data of Sergeyev et al[303] obtained for 343 K reveal a small nonadditivity effect. If the non-additivity, NE, is defined as[303]:…”

mentioning

confidence: 86%

Oxygen-17 NMR spectroscopy: Basic principles and applications (Part I)

Gerothanassis

2010

Progress in Nuclear Magnetic Resonance Spectroscopy

126

107

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“…Different from the nuclei of 1 H, 31 P and 13 C used for most in vivo MR applications, 17 O has a spin quantum number of greater than ½ (I = 5/2) and possesses an electric quadrupolar moment. The 17 O nucleus in water can interact with the two protons, resulting in an 17 O signal being a 1:2:1 triplet at extremely low water concentration [48]. However, the 17 O triplets collapse to one single and well-defined H 2 17 O resonance peak in a biological sample due to rapid proton exchange and quadrupolar relaxation leading to a large effect of line broadening.…”

Section: 17o Nmr For Studying Brain Oxygen Metabolismmentioning

confidence: 99%