Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
}
TY - JOUR
T1 - Whewellite, CaC2O4⋅H2O
T2 - structural study by a combined NMR, crystallography and modelling approach
AU - Colas, Hélène
AU - Bonhomme-coury, Laure
AU - Diogo, Cristina Coelho
AU - Tielens, Frederik
AU - Babonneau, Florence
AU - Gervais, Christel
AU - Bazin, Dominique
AU - Laurencin, Danielle
AU - Smith, Mark E.
AU - Hanna, John V.
AU - Daudon, Michel
AU - Bonhomme, Christian
PY - 2013/11/21
Y1 - 2013/11/21
N2 - 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.
AB - 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.
U2 - 10.1039/c3ce41201f
DO - 10.1039/c3ce41201f
M3 - Journal article
VL - 15
SP - 8840
EP - 8847
JO - CrystEngComm
JF - CrystEngComm
SN - 1466-8033
IS - 43
ER -