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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/Magazine › Journal article › peer-review

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A first-principles computational O-17 NMR investigation of metal ion-oxygen interactions in carboxylate oxygens of alkali oxalates. / Wong, Alan; Thurgood, Gary; Dupree, Ray et al.

In: Chemical Physics Letters, Vol. 337, No. 1-3, 01.08.2007, p. 144-150.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Wong, A, Thurgood, G, Dupree, R & Smith, ME 2007, 'A first-principles computational O-17 NMR investigation of metal ion-oxygen interactions in carboxylate oxygens of alkali oxalates', Chemical Physics Letters, vol. 337, no. 1-3, pp. 144-150. https://doi.org/10.1016/j.chemphys.2007.07.007

APA

Wong, A., Thurgood, G., Dupree, R., & Smith, M. 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), 144-150. https://doi.org/10.1016/j.chemphys.2007.07.007

Vancouver

Wong A, Thurgood G, Dupree R, Smith ME. A first-principles computational O-17 NMR investigation of metal ion-oxygen interactions in carboxylate oxygens of alkali oxalates. Chemical Physics Letters. 2007 Aug 1;337(1-3):144-150. doi: 10.1016/j.chemphys.2007.07.007

Author

Wong, Alan ; Thurgood, Gary ; Dupree, Ray et al. / A first-principles computational O-17 NMR investigation of metal ion-oxygen interactions in carboxylate oxygens of alkali oxalates. In: Chemical Physics Letters. 2007 ; Vol. 337, No. 1-3. pp. 144-150.

Bibtex

@article{20cca9b70f4c41c18b0dad256c0bc25e,
title = "A first-principles computational O-17 NMR investigation of metal ion-oxygen interactions in carboxylate oxygens of alkali oxalates",
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.",
keywords = "metal ion-oxygen interactions, oxalates, O-17 NMR, chemical anisotropy shifts, electrical-field gradients, DFT calculations",
author = "Alan Wong and Gary Thurgood and Ray Dupree and Smith, {Mark E.}",
year = "2007",
month = aug,
day = "1",
doi = "10.1016/j.chemphys.2007.07.007",
language = "English",
volume = "337",
pages = "144--150",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "1-3",

}

RIS

TY - JOUR

T1 - A first-principles computational O-17 NMR investigation of metal ion-oxygen interactions in carboxylate oxygens of alkali oxalates

AU - Wong, Alan

AU - Thurgood, Gary

AU - Dupree, Ray

AU - Smith, Mark E.

PY - 2007/8/1

Y1 - 2007/8/1

N2 - 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.

AB - 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.

KW - metal ion-oxygen interactions, oxalates, O-17 NMR, chemical anisotropy shifts, electrical-field gradients, DFT calculations

U2 - 10.1016/j.chemphys.2007.07.007

DO - 10.1016/j.chemphys.2007.07.007

M3 - Journal article

VL - 337

SP - 144

EP - 150

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-3

ER -