One Step Further in the Elucidation of the Crystallographic Structure of Whitlockite

被引：21

作者：

Debroise, Theau ^{[1
,2
]}

Colombo, Estefania ^{[3
]}

Belletti, Gustavo ^{[3
]}

Vekeman, Jelle ^{[1
]}

Su, Yangyang ^{[1
]}

Papoular, Robert ^{[4
]}

Hwang, Nathaniel S. ^{[5
]}

Bazin, Dominique ^{[6
]}

Daudon, Michel ^{[7
,8
]}

Quaino, Paola ^{[3
]}

Tielens, Frederik ^{[1
]}

机构：

[1] Free Univ Brussels, Vrije Univ Brussel, Mat Modelling Grp, Gen Chem ALGC, B-1050 Brussels, Belgium

[2] Sorbonne Univ, CNRS, Coll France, Lab Matiere Condensee Paris,LCMCP, F-75005 Paris, France

[3] Univ Natl Litoral, CONICET, PRELINE, IQAL,FIQ, RA-3000 Santa Fe, Argentina

[4] CEA Saclay, Lab Leon Brillouin, Saclay Inst Matter & Radiat IRAMIS, F-91191 Gif Sur Yvette, France

[5] Seoul Natl Univ, Sch Chem & Biol Engn, Inst Chem Proc, NBio Inst, Seoul 151744, South Korea

[6] Univ Paris 11, CNRS, ICP, Ba349, F-91405 Orsay, France

[7] UPMC, INSERM, UMR S1155, F-75970 Paris, France

[8] Hop Tenon, AP HP, Eplorat Fonct Multidisciplinaires, F-75970 Paris, France

来源：

CRYSTAL GROWTH & DESIGN | 2020年 / 20卷 / 04期

关键词：

TOTAL-ENERGY CALCULATIONS; CALCIUM-PHOSPHATE; CRYSTAL-STRUCTURE; KIDNEY-STONES; INFECTION; DIAGNOSIS; CHEMISTRY; MG;

D O I：

10.1021/acs.cgd.9b01679

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：2553 / 2561

页数：9

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