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Whewellite, CaC2O4⋅H2O : structural study by a combined NMR, crystallography and modelling approach
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Colas, Hélène, Bonhomme-Coury, Laure, Diogo, Cristina Coelho, Tielens, Frederik, Babonneau, Florence, Gervais, Christel, Bazin, Dominique, Laurencin, Danielle, Smith, Mark E., Hanna, John V., Daudon, Michel and Bonhomme, Christian (2013) Whewellite, CaC2O4⋅H2O : structural study by a combined NMR, crystallography and modelling approach. CrystEngComm, Volume 15 (Number 43). pp. 8840-8847. doi:10.1039/c3ce41201f ISSN 1466-8033.
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Official URL: http://dx.doi.org/10.1039/c3ce41201f
Abstract
Multinuclear solid state NMR (including 43Ca NMR), in combination with DFT calculations, is applied to the study of the crystal structure of whewellite, CaC2O4⋅H2O. This particular hydrated calcium oxalate is of paramount importance as it corresponds to a major phase present in urinary stones. 43Ca MAS NMR experiments and GIPAW calculations were performed in order to further refine neutron diffraction data. The sensitivity of 43Ca NMR as a structural probe is demonstrated. This is the first step for the full description of calcium oxalates at the DFT level and the characterization of interfaces between these biomineral phases and organic phases.
Item Type: | Journal Article | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Journal or Publication Title: | CrystEngComm | ||||
Publisher: | Royal Society of Chemistry | ||||
ISSN: | 1466-8033 | ||||
Official Date: | 2013 | ||||
Dates: |
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Volume: | Volume 15 | ||||
Number: | Number 43 | ||||
Page Range: | pp. 8840-8847 | ||||
DOI: | 10.1039/c3ce41201f | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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