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Characterization of Calcium Oxalate Hydrates and the Transformation Process
Author(s) -
Valido Iris H.,
RiusBartra Joaquim M.,
Boada Roberto,
ResinaGallego Montserrat,
Valiente Manuel,
LópezMesas Montserrat
Publication year - 2020
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202000684
Subject(s) - raman spectroscopy , x ray absorption spectroscopy , calcium oxalate , hydrate , chemistry , crystallography , transformation (genetics) , oxalate , characterization (materials science) , density functional theory , infrared spectroscopy , absorption spectroscopy , materials science , inorganic chemistry , nanotechnology , computational chemistry , organic chemistry , optics , physics , biochemistry , gene
Abstract 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.