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

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Gervais, Christel, Laurencin, Danielle, Wong, A. (Alan), Pourpoint, Frederique, Labram, John, Woodward, Bleddyn, Howes, Andrew P., Pike, Kevin J., Dupree, Ray, Mauri, Francesco, Bonhomme, Christian and Smith, Mark E. (2008) New perspectives on calcium environments in inorganic materials containing calcium-oxygen bonds : a combined computational-experimental Ca-43 NMR approach. Chemical Physics Letters, Volume 464 (Numbers 1-3). pp. 42-48. doi:10.1016/j.cplett.2008.09.004

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Official URL: http://dx.doi.org/10.1016/j.cplett.2008.09.004

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Abstract

The potential of a combined experimental-computational Ca-43 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 Ca-43 NMR data of six crystalline calcium phosphates is reported. DFT periodic calculations of Ca-43 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. (C) 2008 Elsevier B. V. All rights reserved.

Item Type: Journal Article
Subjects: Q Science > QD Chemistry
Q Science > QC Physics
Divisions: Faculty of Science > Physics
Library of Congress Subject Headings (LCSH): Calcium compounds -- Structure, Inorganic compounds -- Structure, Chemical bonds, Nuclear magnetic resonance spectroscopy, Coordination compounds
Journal or Publication Title: Chemical Physics Letters
Publisher: Elsevier BV
ISSN: 0009-2614
Official Date: 13 October 2008
Dates:
DateEvent
13 October 2008Published
Volume: Volume 464
Number: Numbers 1-3
Number of Pages: 7
Page Range: pp. 42-48
DOI: 10.1016/j.cplett.2008.09.004
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Funder: Leverhulme Trust (LT), Marie Curie Intra-European Fellowship (IEF), Biotechnology and Biological Sciences Research Council (Great Britain) (BBSRC), Natural Sciences and Engineering Research Council of Canada (NSERC), University of Warwick

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