Published in

Elsevier, Chemical Physics, 1-3(337), p. 144-150

DOI: 10.1016/j.chemphys.2007.07.007

Links

Tools

Export citation

Search in Google Scholar

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

Journal article published in 2007 by Alan Wong, Gary Thurgood, Ray Dupree ORCID, Mark E. Smith
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

Full text: Unavailable

Green circle
Preprint: archiving allowed
Red circle
Postprint: archiving forbidden
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

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.