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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
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 |
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| 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: |
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| 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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