Applications of NMR Crystallography
to Problems in
Biomineralization: Refinement of the Crystal Structure and <sup>31</sup>P Solid-State NMR Spectral Assignment of Octacalcium Phosphate
- Publication date
- Publisher
Abstract
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 <sup>31</sup>P 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