Calcium phosphates: First-principles calculations vs. solid-state NMR experiments

Ab initiocomputation for solid-state31P NMR of inorganic phosphates: revisiting X-ray structures

“…The present work utilizes the GIPAW methodology as a more precise method of computing 31 P NMR chemical shift assignments for the set of inorganic phosphates previously reported by Cheetham et al, 1 with the aim of more precisely predicting NMR chemical shifts for the 22 phosphate phases, only two of which have been previously studied in this manner. 20 All experimental data presented here has been taken from this previous work by Cheetham and coworkers.…”

“…12 The GIPAW approach was first used for NMR spectral assignments by Profeta and coworkers in silicates 13 and has since been applied to a wide range of organic and inorganic compounds, including sodium perovskites, 14 organic solids, 15,16 aluminum oxides, 17 and phosphates. [18][19][20][21][22][23][24][25][26]…”

Analysis of the bond‐valence method for calculating 29Si and 31P magnetic shielding in covalent network solids

“…For 29 Si calculations, the materials are SiO 2 , Li 2 Si 2 O 5 , Na 2 SiO 3 , Na 2 Si 2 O 5 , Mg 2 SiO 4 , MgSiO 3 , CaSiO 3 , Ca 3 Si 2 O 7 , and CaMgSiO 5 . For 31 P calculations, the materials are Mg 3 (PO 4 ) 2 , Mg 2 P 4 O 12 , Mg 2 P 2 O 7 , MgP 4 O 11 , Ca 4 P 2 O 9 , Li 6 O 6 P 18 ·3H 2 O, and SnHPO 4 . Altogether, this database consists of 13 unique 29 Si sites and 14 unique 31 P sites.…”

Density Functional Theory Calculations of 95Mo NMR Parameters in Solid‐State Compounds

“…[54] GIPAW has proved its efficiency in the study of a large range of systems containing elements of the first four rows of the periodic table. Among them, calculations of 17 O, 23 Na, 25 Mg, 27 Al, 29 Si, 31 P and 43 Ca NMR parameters in various silicates, [55][56][57][58][59][60][61][62] phosphates, [63][64][65][66][67] and other inorganic materials [68][69][70][71] allowed a precise assignment of the corresponding spectra and exhibited general trends between NMR and structural parameters. A number of applications to organic compounds have also been performed and were reviewed in 2007 by Harris et al [72] Periodic conditions have also been used to study more accurately a range of problems in carbon nanotube science, such as the influence of defects, nanotube diameter and functionalisation.…”