A Structural Investigation of Whitlockite using a Combination of Experimental Tools and DFT

DEBROISE, THÉAU; VEKEMAN, JELLE; NATHANIEL S. HWANG; QUAINO, PAOLA; BELLETTI, GUSTAVO; ROBERT PAPOULAR; MICHEL DAUDON; COLOMBO, ESTEFANÍA; YANGYANG SU; DOMINIQUE BAZIN; TIELENS, FREDERIK

Congreso; 12th Triennial Congress of the World Association of Theoretical and Computational Chemists; 2020

Whitlockite is a calcium phosphate phase of crucial interest invarious pathologies. It appears in abnormal calcification such asdental calculi, kidney stones or dystrophic calcifications oftuberculous origin. It is a complex material which involves cationsubstitutions, cation vacancies and protonation of phosphate groups.There is a lack in the literature of theoretical characterization ofsuch materials originating from biological calcifications. By themeans of DFT calculations, we were able to quantify the ability ofwhitlockite to hold these substitutions and vacancies in preferentialsites. The impact of Ca2+/Mg2+ substitutions oncharacterizations (IR, RAMAN, and XRD) was also investigate in thescope of DFT.p { margin-bottom: 0.25cm; direction: ltr; line-height: 115%; text-align: left; orphans: 2; widows: 2; background: transparent }p { margin-bottom: 0.25cm; direction: ltr; line-height: 115%; text-align: left; orphans: 2; widows: 2; background: transparent }