Journal Highlight: Infrared spectroscopic characterization of carbonated apatite: A combined experimental and computational study

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  • Published: Mar 3, 2014
  • Author: spectroscopyNOW
  • Channels: Infrared Spectroscopy
thumbnail image: Journal Highlight: Infrared spectroscopic characterization of carbonated apatite: A combined experimental and computational study
A combined experimental and computational approach was employed to investigate the feasibility and effectiveness of using IR spectroscopy to characterise carbonated apatites prepared from synthetic and biological material

Infrared spectroscopic characterization of carbonated apatite: A combined experimental and computational study

Journal of Biomedical Materials Research Part A, 2014, 102, 496-505
Fuzeng Ren, Yonghui Ding, Yang Leng

Abstract: A combined experimental and computational approach was employed to investigate the feasibility and effectiveness of characterizing carbonated apatite (CAp) by infrared (IR) spectroscopy. First, an experimental comparative study was conducted to identify characteristic IR vibrational bands of carbonate substitution in the apatite lattice. The IR spectra of pure hydroxyapatite (HA), carbonate adsorbed on the HA surface, a physical mixture of HA and sodium carbonate monohydrate, a physical mixture of HA and calcite, synthetic CAps prepared using three methods (precipitation method, hydrothermal route, and solid-gas reaction at high temperature) and biological apatites (human enamel, human cortical bone, and two animal bones) were compared. Then, the IR vibrational bands of carbonate in CAp were calculated with density functional theory. The experimental study identified characteristic IR bands of carbonate that cannot be generated from surface adsorption or physical mixtures and the results show that the bands at ∼880, 1413, and 1450 cm−1 should not be used as characteristic bands of CAp since they could result from carbonate adsorbed on the apatite crystals surface or present as a separate phase. The combined experimental and computational study reveals that the carbonate v3 bands at ∼1546 and 1465 cm−1 are, respectively, the IR signature bands for type A CAp and type B CAp.

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