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Vibrational Signatures of Calcium Oxalate Polyhydrates
Author(s) -
Petit Ivan,
Belletti Gustavo D.,
Debroise Théau,
LlansolaPortoles Manuel J.,
Lucas Ivan T.,
Leroy César,
Bonhomme Christian,
BonhommeCoury Laure,
Bazin Dominique,
Daudon Michel,
Letavernier Emmanuel,
Haymann Jean Philippe,
Frochot Vincent,
Babonneau Florence,
Quaino Paola,
Tielens Frederik
Publication year - 2018
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201801611
Subject(s) - raman spectroscopy , calcium oxalate , hydrate , chemistry , density functional theory , oxalic acid , infrared , dispersion (optics) , oxalate , analytical chemistry (journal) , calcium , inorganic chemistry , computational chemistry , organic chemistry , physics , optics
The vibrational signatures of the calcium oxalate polyhydrates are investigated using a combination of Density Functional Theory‐Dispersion corrected, Fourier Transform‐ Raman and ‐Infrared (IR) spectroscopies. Most vibrational bands were assigned and the theoretical predictions were compared with in‐house and other experimental data, for both, IR and Raman spectroscopies. Such an approach allowed a more accurate analysis of vibrational spectra helping in the completion of the band assignments of the vibrational bands of the mono, di, and tri hydrate calcium oxalate (COM, COD, and COT). Particular attention has been paid to the degree of hydration of COD, the low Raman wavenumbers, and the presence of oxalic acid in natural calcium oxalate polyhydrates. The obtained results are expected to be supportive in the detection of the different polyhydrates in natural samples, such as in kidney stones.