Whewellite, CaC2O4⋅H2O:structural study by a combined NMR, crystallography and modelling approach

Colas, Hélène and Bonhomme-coury, Laure and Diogo, Cristina Coelho and Tielens, Frederik and Babonneau, Florence and Gervais, Christel and Bazin, Dominique and Laurencin, Danielle and Smith, Mark E. and Hanna, John V. and Daudon, Michel and Bonhomme, Christian (2013) Whewellite, CaC2O4⋅H2O:structural study by a combined NMR, crystallography and modelling approach. CrystEngComm, 15 (43). pp. 8840-8847. ISSN 1466-8033

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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
Journal or Publication Title:
CrystEngComm
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/3100/3104
Subjects:
Departments:
ID Code:
73604
Deposited By:
Deposited On:
14 Apr 2015 14:02
Refereed?:
Yes
Published?:
Published
Last Modified:
17 Jun 2020 03:05