Characterization of Calcium Oxalate Hydrates and the Transformation Process
| Autor: | Montserrat Resina-Gallego, Manuel Valiente, Iris H. Valido, Joaquim M. Rius-Bartra, Montserrat López-Mesas, Roberto Boada |
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| Rok vydání: | 2020 |
| Předmět: |
X-ray absorption spectroscopy
Materials science Absorption spectroscopy Whewellite Calcium oxalate 02 engineering and technology engineering.material 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Atomic and Molecular Physics and Optics 0104 chemical sciences chemistry.chemical_compound chemistry X-ray crystallography engineering Physical chemistry Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Hydrate Weddellite |
| Zdroj: | Chemphyschem : a European journal of chemical physics and physical chemistry. 21(22) |
| ISSN: | 1439-7641 |
| Popis: | Calcium oxalate can be found in humans as kidney stones and in cultural heritage as films in two crystallographic species, dihydrate (COD/weddellite) and/or monohydrate (COM/whewellite). Due to its instability, COD is transformed into COM. Studying this crystalline conversion provides information about the origin of the monohydrated species, which will help in the assessment of prevention measurements to avoid their formation. In the present study, the synthesis of calcium oxalate hydrate microcrystals has been carefully performed to avoid mixture of phases in the final products; the long and short range order structure of both species have been studied by X-ray diffraction (XRD) and X-ray absorption spectroscopy (XAS), respectively. This structural information was considered in the density functional theory (DFT) computational study performed to assign the characteristic vibrational IR and Raman frequencies found. This detailed characterization allows an unambiguous assignment of the vibrations, thus providing the appropriate parameters required to monitor and characterize the transformation process. |
| Databáze: | OpenAIRE |
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