Quantum chemical and spectroscopic analysis of calcium hydroxyapatite and related materials

Journal Article · Thu Feb 15 04:00:00 EST 2007 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2006.11.030· OSTI ID:21015701

Amorphous calcium hydroxyapatite was examined by vibrational spectroscopy (Raman and infra-red (IR)) and quantum chemical simulation techniques. The structures and vibrational (IR, Raman and inelastic neutron scattering) spectra of PO{sub 4} {sup 3-} ion, Ca{sub 3}(PO{sub 4}){sub 2}, [Ca{sub 3}(PO{sub 4}){sub 2}]{sub 3}, Ca{sub 5}(PO{sub 4}){sub 3}OH, CaHPO{sub 4}, [CaHPO{sub 4}]{sub 2}, Ca{sub 3}(PO{sub 4}){sub 2}.H{sub 2}O, Ca{sub 3}(PO{sub 4}){sub 2}.2H{sub 2}O and Ca{sub 3}(PO{sub 4}){sub 2}.3H{sub 2}O clusters were quantum chemically simulated at ab initio and semiempirical levels of approximation. A complete coordinate analysis of the vibrational spectra was performed. The comparison of the theoretically simulated spectra with the experimental ones allows to identify correctly the phase composition of the amorphous calcium hydroxyapatite and related materials. The shape of the bands in the IR spectra of the hydroxoapatite can be used in order to characterize the structural properties of the material, e.g., the PO{sub 4} {sup 3-} ion status, the degree of hydrolysis of the material and the presence of hydrolysis products. - Graphical abstract: The structure of the quantum chemically optimized Ca{sub 5}(PO{sub 4}){sub 3}(OH) cluster, which was used for vibrations spectra simulation.

• OSTI ID: 21015701
• Journal Information: Journal of Solid State Chemistry, Journal Name: Journal of Solid State Chemistry Journal Issue: 2 Vol. 180; ISSN 0022-4596; ISSN JSSCBI
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
APATITES
APPROXIMATIONS
CALCIUM PHOSPHATES
COORDINATES
HYDROLYSIS
INELASTIC SCATTERING
INFRARED SPECTRA
NEUTRON DIFFRACTION
NEUTRON REACTIONS
SIMULATION
SPECTROSCOPY