Artículo
One Step Further in the Elucidation of the Crystallographic Structure of Whitlockite
Debroise, Théau; Colombo, Estefanía
; Belletti, Gustavo Daniel
; Vekeman, Jelle; Su, Yangyang; Papoular, Robert; Hwang, Nathaniel S.; Bazin, Dominique; Daudon, Michel; Quaino, Paola Monica
; Tielens, Frederik
Fecha de publicación:
02/2020
Editorial:
American Chemical Society
Revista:
Crystal Growth & Design
ISSN:
1528-7483
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Whitlockite is a calcium phosphate phase of crucial interest in various pathologies. It appears in abnormal calcification such as dental calculi, kidney stones, or dystrophic calcifications of tuberculous origin. It is a complex material which involves cation substitutions, cation vacancies, and protonation of phosphate groups. In the literature, there is a lack of theoretical characterization of such materials originating from biological calcifications. By means of DFT calculations, we were able to quantify the ability of whitlockite to hold these substitutions and vacancies in preferential sites. The impact of Ca2+/Mg2+ substitutions on characterizations (IR, RAMAN, and XRD) was also investigated in the scope of DFT.
Palabras clave:
WHITLOCKITE
,
CALCIUM PHOSPHATE
,
EXPERIMENTS
,
THEORY
Archivos asociados
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Identificadores
Colecciones
Articulos(IQAL)
Articulos de INSTITUTO DE QUIMICA APLICADA DEL LITORAL
Articulos de INSTITUTO DE QUIMICA APLICADA DEL LITORAL
Citación
Debroise, Théau; Colombo, Estefanía; Belletti, Gustavo Daniel; Vekeman, Jelle; Su, Yangyang; et al.; One Step Further in the Elucidation of the Crystallographic Structure of Whitlockite; American Chemical Society; Crystal Growth & Design; 20; 4; 2-2020; 2553–2561
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