Calculation of NMR chemical shifts. IV. Hydronium and hydroxyl ions

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Abstract
Magnetic shielding constants are calculated for the hydrogens and the oxygens in H2O, H3O+, and OH−. Calculated shieldings of protons show that the proton resonance absorption in hydronium ion would be displaced downfield about 9 ppm from the gaseous water proton absorption as a standard and that the hydroxyl proton resonance would be shifted about 12 ppm to high field from the same standard. On the other hand, calculated oxygen shieldings show that the 17O NMR absorption in H3O+ would be in a higher field than that of the water oxygen signal and that the oxygen resonance of OH− would be in a lower field. The calculated results for the oxygen shielding changes are opposite to the theoretical predictions for the protons. These theoretical shieldings are compared with the experimentally determined shifts.