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A first-principles computational O-17 NMR investigation of metal ion-oxygen interactions in carboxylate oxygens of alkali oxalates

Research output: Contribution to Journal/MagazineJournal articlepeer-review

<mark>Journal publication date</mark>1/08/2007
<mark>Journal</mark>Chemical Physics Letters
Issue number1-3
Number of pages7
Pages (from-to)144-150
Publication StatusPublished
<mark>Original language</mark>English


O-17 NMR parameters, including chemical shift (CS) and electrical-field gradient (EFG) tensors, are calculated for oxalate compounds containing various different alkali ions using a DFT infinite periodic solid approach. This DFT study allows correlations to be found between the metal ion and oxygen interaction and the O-17 NMR interaction parameters. The O-17 CS shows greater sensitivity to the local alkali ions than that shown by the C-13 CS in the same compounds. It is found that the combination of metal ion-oxygen bond strength and cation size induce a deshielding shift up to similar to 70 ppm of O-17 delta(iso). The results also show the effects of different M-O interactions and C-O bond characteristics on the orientation of O-17 CS tensor components, and suggest that the O-17 quadrupolar parameters are systematically sensitive to the local cation environments around the carboxylate oxygen.