Deuterium isotope effects on O nuclear shielding in a single water molecule from NMR gas phase measurements.

Phys Chem Chem Phys

Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland.

Published: August 2020

AI Article Synopsis

  • Researchers studied small amounts of enriched H217O (heavy water) and 3He (helium-3) mixed with CH3F and CF3H using NMR spectroscopy to understand their molecular properties.
  • Through their experiments, they were able to accurately determine the shielding constants of isolated molecules: H217O, H17OD, and D217O by extrapolating results to zero density limits.
  • The study revealed specific isotope effects which quantified variations in the nuclear magnetic resonance values, showing notable differences between the molecular forms of water.

Article Abstract

Small amounts of enriched H217O and 3He in gaseous mixtures with CH3F and CF3H were studied using 1H, 3He and 17O NMR spectroscopy. After extrapolation of the results to the zero density limit, the shielding constants in the isolated molecules: H217O, H17OD and D217O were precisely determined. The isotope effects are as follows: 2Δ1H(HOH, HOD) = -0.040 ppm, 1Δ17O(H2O, HOD) = -1.51 ppm and 1Δ17O(HOD, D2O) = -1.48 ppm.

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Source
http://dx.doi.org/10.1039/d0cp03085fDOI Listing

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