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

Wong, Alan and Thurgood, Gary and Dupree, Ray and Smith, Mark E. (2007) A first-principles computational O-17 NMR investigation of metal ion-oxygen interactions in carboxylate oxygens of alkali oxalates. Chemical Physics Letters, 337 (1-3). pp. 144-150.

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Abstract

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.

Item Type:
Journal Article
Journal or Publication Title:
Chemical Physics Letters
Uncontrolled Keywords:
/dk/atira/pure/core/keywords/physics
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ID Code:
52864
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Deposited On:
29 Feb 2012 11:42
Refereed?:
Yes
Published?:
Published
Last Modified:
01 Jan 2020 07:48