Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
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TY - JOUR
T1 - Applications of NMR crystallography to problems in biomineralization
T2 - refinement of the crystal structure and P-31 solid-state NMR spectral assignment of octacalcium phosphate
AU - Davies, Erika
AU - Duer, Melinda J.
AU - Ashbrook, Sharon E.
AU - Griffin, John M.
PY - 2012/8/1
Y1 - 2012/8/1
N2 - By combining X-ray crystallography, first-principles density functional theory calculations, and solid-state nuclear magnetic resonance spectroscopy, we have refined the crystal structure of octacalcium phosphate (OCP), reassigned its P-31 NMR spectrum, and identified an extended hydrogen-bonding network that we propose is critical to the structural stability of OCP. Analogous water networks may be related to the critical role of the hydration state in determining the mechanical properties of bone, as OCP has long been proposed as a precursor phase in bone mineral formation. The approach that we have taken in this paper is broadly applicable to the characterization of crystalline materials in general, but particularly to those incorporating hydrogen that cannot be fully characterized using diffraction techniques.
AB - By combining X-ray crystallography, first-principles density functional theory calculations, and solid-state nuclear magnetic resonance spectroscopy, we have refined the crystal structure of octacalcium phosphate (OCP), reassigned its P-31 NMR spectrum, and identified an extended hydrogen-bonding network that we propose is critical to the structural stability of OCP. Analogous water networks may be related to the critical role of the hydration state in determining the mechanical properties of bone, as OCP has long been proposed as a precursor phase in bone mineral formation. The approach that we have taken in this paper is broadly applicable to the characterization of crystalline materials in general, but particularly to those incorporating hydrogen that cannot be fully characterized using diffraction techniques.
KW - 1ST PRINCIPLES CALCULATIONS
KW - 1ST-PRINCIPLES CALCULATIONS
KW - MAS NMR
KW - HYDROXYAPATITE
KW - TRANSFORMATION
KW - SPECTROSCOPY
KW - DIFFRACTION
KW - PARAMETERS
KW - SURFACE
KW - O-17
U2 - 10.1021/ja3017544
DO - 10.1021/ja3017544
M3 - Journal article
VL - 134
SP - 12508
EP - 12515
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 30
ER -