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First‐principles calculations of NMR parameters for phosphate materials
Author(s) -
Vasconcelos Filipe,
Cristol Sylvain,
Paul JeanFrançois,
Montagne Lionel,
Mauri Francesco,
Delevoye Laurent
Publication year - 2010
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2667
Subject(s) - chemistry , projector , variety (cybernetics) , density functional theory , series (stratigraphy) , computational chemistry , statistical physics , physics , computer science , optics , paleontology , artificial intelligence , biology
In this short review, we discuss the ability to reproduce NMR parameters in the case of phosphates materials through electronic structure calculation within density functional theory linear response. Indeed, the gauge‐including projector‐augmented wave is today largely used by the solid‐state NMR community as a tool for structural determination and it has been applied to a large variety of materials. We emphasise on the crucial points that should be taken into account to perform such calculations. In particular, we discuss the influence of the electronic structure and of the geometry on the calculation of NMR parameters. To illustrate the review, we present experimental and theoretical comparison of 31 P, 1 H and 23 Na NMR data on a series of sodium phosphate systems. Copyright © 2010 John Wiley & Sons, Ltd.