17O quadrupole coupling and chemical shielding tensors in an H-bonded carboxyl group: alpha-oxalic acid

Journal of the American Chemical Society
Qianwen ZhangR J Wittebort

Abstract

We have used single crystal (17)O NMR and density functional theory to investigate intermolecular interactions in a strongly H-bonded system. The chemical shielding (CS) and quadrupole coupling (QC) tensors are determined in oxalic acid dihydrate by single crystal methods. With cross polarization from abundant protons, high quality spectra are obtained in 1-2 min from 10 micromol samples. In the crystal lattice, oxalic acid is H-bonded directly to the hydrate with each carboxyl group accepting two H-bonds at C=O and donating one H-bond from COH. The effects of these intermolecular interactions on the experimentally determined QC and CS tensors are modeled by density functional theory with a procedure that accurately calculates, without scaling, the known QC tensors in both gas-phase water and ice. The ice calculation uses a cluster containing 42 waters (in excess of two complete hydration shells). The same procedure applied to a similarly constructed cluster of hydrated oxalic acid gives QC and CS tensors that are within 3-6% of the observed values while isolated molecule tensors are significantly different. Comparison of the isolated molecule tensors with those from either experiment or the cluster calculation shows the magnit...Continue Reading

References

Jan 5, 2000·Journal of Magnetic Resonance·D RovnyakR G Griffin
Oct 3, 2002·Journal of the American Chemical Society·Eduard Y ChekmenevRichard J Wittebort

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Citations

Apr 30, 2010·Physical Chemistry Chemical Physics : PCCP·Suresh Kumar VasaArno P M Kentgens
Aug 5, 2009·Physical Chemistry Chemical Physics : PCCP·Jianfeng ZhuGang Wu
Feb 17, 2017·The Journal of Chemical Physics·Sean T HolmesCecil Dybowski
Sep 25, 2004·Solid State Nuclear Magnetic Resonance·V LemaîtreA Watts
Nov 8, 2017·Journal of the American Chemical Society·Eric G KeelerRobert G Griffin
Apr 8, 2014·Journal of Chemical Theory and Computation·Jernej Stare, Dušan Hadži
Dec 2, 2020·The Journal of Physical Chemistry. a·Sean T HolmesRobert W Schurko
Feb 3, 2007·Journal of the American Chemical Society·Irene C M KwanGang Wu
Jun 23, 2005·Journal of the American Chemical Society·Kevin W WaddellRichard J Wittebort

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