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A first-principles computational O-17 NMR investigation of metal ion-oxygen interactions in carboxylate oxygens of alkali oxalates
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Wong, Alan, Thurgood, Gary, 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 , Vol.337 (No.1-3). pp. 144-150. doi:10.1016/j.chemphys.2007.07.007 ISSN 0301-0104.
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Official URL: http://dx.doi.org/10.1016/j.chemphys.2007.07.007
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 | ||||
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| Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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| Divisions: | Administration > University Executive Office Faculty of Science, Engineering and Medicine > Science > Physics |
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| Journal or Publication Title: | Chemical Physics | ||||
| Publisher: | Elsevier BV | ||||
| ISSN: | 0301-0104 | ||||
| Official Date: | 16 August 2007 | ||||
| Dates: |
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| Volume: | Vol.337 | ||||
| Number: | No.1-3 | ||||
| Number of Pages: | 7 | ||||
| Page Range: | pp. 144-150 | ||||
| DOI: | 10.1016/j.chemphys.2007.07.007 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access |
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