ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Hydroxyl diffusion and interhydroxyl binding in hydroxyapatite has been studied. LCGO-MO-SCF calculations have been carried out on groups of hydroxyl ions in a perfect and a vacancy-containing crystal.Electrostatic crystal effects were accounted for by including the crystal potential field in the SCF calculations. Nearest-neighbour interactions were calculated to first order. Effects exerted by fluorine impurities were considered for the vacancy-containing crystal.The calculations indicate that narrow bandwidths obtained in nmr experiments on biological hydroxyapatite may be caused by a hydroxyl displacement mechanism and that no interhydroxyl hydrogen bonds exist in hydroxyapatite. The suggestion that the caries-inhibiting properties of fluorine impurities in human dental enamel is caused by a diffusion-binding mechanism is supported by the results.
Zusätzliches Material:
10 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560070507
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