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New perspectives on calcium environments in inorganic materials containing calcium–oxygen bonds: a combined computational–experimental 43Ca NMR approach

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New perspectives on calcium environments in inorganic materials containing calcium–oxygen bonds: a combined computational–experimental 43Ca NMR approach . / Gervais, Christel; Laurencin, Danielle; Wong, Alan et al.
In: Chemical Physics Letters, Vol. 464, No. 1-3, 13.10.2008, p. 42-48.

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

Harvard

Gervais, C, Laurencin, D, Wong, A, Pourpoint, F, Labram, J, Woodward, B, Howes, AP, Pike, KJ, Dupree, R, Mauri, F, Bonhomme, C & Smith, ME 2008, 'New perspectives on calcium environments in inorganic materials containing calcium–oxygen bonds: a combined computational–experimental 43Ca NMR approach ', Chemical Physics Letters, vol. 464, no. 1-3, pp. 42-48. https://doi.org/10.1016/j.cplett.2008.09.004

APA

Gervais, C., Laurencin, D., Wong, A., Pourpoint, F., Labram, J., Woodward, B., Howes, A. P., Pike, K. J., Dupree, R., Mauri, F., Bonhomme, C., & Smith, M. E. (2008). New perspectives on calcium environments in inorganic materials containing calcium–oxygen bonds: a combined computational–experimental 43Ca NMR approach . Chemical Physics Letters, 464(1-3), 42-48. https://doi.org/10.1016/j.cplett.2008.09.004

Vancouver

Gervais C, Laurencin D, Wong A, Pourpoint F, Labram J, Woodward B et al. New perspectives on calcium environments in inorganic materials containing calcium–oxygen bonds: a combined computational–experimental 43Ca NMR approach . Chemical Physics Letters. 2008 Oct 13;464(1-3):42-48. doi: 10.1016/j.cplett.2008.09.004

Author

Gervais, Christel ; Laurencin, Danielle ; Wong, Alan et al. / New perspectives on calcium environments in inorganic materials containing calcium–oxygen bonds : a combined computational–experimental 43Ca NMR approach . In: Chemical Physics Letters. 2008 ; Vol. 464, No. 1-3. pp. 42-48.

Bibtex

@article{0ded5f5e6e3b495db4e7116182865591,
title = "New perspectives on calcium environments in inorganic materials containing calcium–oxygen bonds: a combined computational–experimental 43Ca NMR approach ",
abstract = "The potential of a combined experimental–computational 43Ca solid state NMR approach for the structural analysis of different families of inorganic compounds (calcium phosphates, silicates, aluminates and borates) has been investigated. Natural-abundance 43Ca NMR data of six crystalline calcium phosphates is reported. DFT periodic calculations of 43Ca NMR parameters of an extensive number of Ca–O inorganic species have been performed, showing that the isotropic chemical shift of calcium can accurately be predicted. A strong dependence of the isotropic chemical shift on the average Ca⋯O bond distance and on the nature of the associated oxoanion is found.",
author = "Christel Gervais and Danielle Laurencin and Alan Wong and Fr{\'e}d{\'e}rique Pourpoint and John Labram and Bleddyn Woodward and Howes, {Andrew P.} and Pike, {Kevin J.} and Ray Dupree and Francesco Mauri and Christian Bonhomme and Smith, {Mark E.}",
year = "2008",
month = oct,
day = "13",
doi = "10.1016/j.cplett.2008.09.004",
language = "English",
volume = "464",
pages = "42--48",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "1-3",

}

RIS

TY - JOUR

T1 - New perspectives on calcium environments in inorganic materials containing calcium–oxygen bonds

T2 - a combined computational–experimental 43Ca NMR approach

AU - Gervais, Christel

AU - Laurencin, Danielle

AU - Wong, Alan

AU - Pourpoint, Frédérique

AU - Labram, John

AU - Woodward, Bleddyn

AU - Howes, Andrew P.

AU - Pike, Kevin J.

AU - Dupree, Ray

AU - Mauri, Francesco

AU - Bonhomme, Christian

AU - Smith, Mark E.

PY - 2008/10/13

Y1 - 2008/10/13

N2 - The potential of a combined experimental–computational 43Ca solid state NMR approach for the structural analysis of different families of inorganic compounds (calcium phosphates, silicates, aluminates and borates) has been investigated. Natural-abundance 43Ca NMR data of six crystalline calcium phosphates is reported. DFT periodic calculations of 43Ca NMR parameters of an extensive number of Ca–O inorganic species have been performed, showing that the isotropic chemical shift of calcium can accurately be predicted. A strong dependence of the isotropic chemical shift on the average Ca⋯O bond distance and on the nature of the associated oxoanion is found.

AB - The potential of a combined experimental–computational 43Ca solid state NMR approach for the structural analysis of different families of inorganic compounds (calcium phosphates, silicates, aluminates and borates) has been investigated. Natural-abundance 43Ca NMR data of six crystalline calcium phosphates is reported. DFT periodic calculations of 43Ca NMR parameters of an extensive number of Ca–O inorganic species have been performed, showing that the isotropic chemical shift of calcium can accurately be predicted. A strong dependence of the isotropic chemical shift on the average Ca⋯O bond distance and on the nature of the associated oxoanion is found.

U2 - 10.1016/j.cplett.2008.09.004

DO - 10.1016/j.cplett.2008.09.004

M3 - Journal article

VL - 464

SP - 42

EP - 48

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-3

ER -