Vibrational Signatures of Calcium Oxalate Polyhydrates

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.Fil: Petit, Ivan. Centre National de la Recherche Scientifique; FranciaFil: Belletti, Gustavo Daniel. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina. Universidad Nacional del Litoral. Facultad de Ingeniería Química. Programa de Electroquímica Aplicada e Ingeniería Electroquímica; ArgentinaFil: Debroise, Théau. Centre National de la Recherche Scientifique; FranciaFil: Llansola Portolés, Manuel Jose. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Université Paris-Saclay; Francia. Centre National de la Recherche Scientifique; FranciaFil: Lucas, Ivan T.. Centre National de la Recherche Scientifique; FranciaFil: Leroy, César. Centre National de la Recherche Scientifique; FranciaFil: Bonhomme, Christian. Centre National de la Recherche Scientifique; FranciaFil: Bonhomme Coury, Laure. Centre National de la Recherche Scientifique; FranciaFil: Bazin, Dominique. Centre National de la Recherche Scientifique; FranciaFil: Daudon, Michel. Inserm; Francia. Hôpital Tenon; Francia. Universite Pierre et Marie Curie; FranciaFil: Letavernier, Emmanuel. Inserm; Francia. Hôpital Tenon; Francia. Universite Pierre et Marie Curie; FranciaFil: Haymann, Jean Philippe. Inserm; Francia. Hôpital Tenon; Francia. Universite Pierre et Marie Curie; FranciaFil: Frochot, Vincent. Inserm; Francia. Universite Pierre et Marie Curie; Francia. Hôpital Tenon; FranciaFil: Babonneau, Florence. Centre National de la Recherche Scientifique; FranciaFil: Quaino, Paola Monica. Inserm; FranciaFil: Tielens, Frederik. Vrije Unviversiteit Brussel; Bélgica. Centre National de la Recherche Scientifique; Franci