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New perspectives in the PAW/GIPAW approach: J P‐O‐Si coupling constants, antisymmetric parts of shift tensors and NQR predictions
Author(s) -
Bonhomme Christian,
Gervais Christel,
Coelho Cristina,
Pourpoint Frédérique,
Azaïs Thierry,
BonhommeCoury Laure,
Babonneau Florence,
Jacob Guy,
Ferrari Maude,
Canet Daniel,
Yates Jonathan R.,
Pickard Chris J.,
Joyce Siân A.,
Mauri Francesco,
Massiot Dominique
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.2635
Subject(s) - chemistry , electric field gradient , heteronuclear molecule , coupling constant , chemical shift , antisymmetric relation , anisotropy , solid state nuclear magnetic resonance , quadrupole , computational chemistry , j coupling , nuclear magnetic resonance spectroscopy , nuclear magnetic resonance , crystallography , stereochemistry , atomic physics , quantum mechanics , physics , mathematical physics
In 2001, Pickard and Mauri implemented the gauge including projected augmented wave (GIPAW) protocol for first‐principles calculations of NMR parameters using periodic boundary conditions (chemical shift anisotropy and electric field gradient tensors). In this paper, three potentially interesting perspectives in connection with PAW/GIPAW in solid‐state NMR and pure nuclear quadrupole resonance (NQR) are presented: (i) the calculation of J coupling tensors in inorganic solids; (ii) the calculation of the antisymmetric part of chemical shift tensors and (iii) the prediction of 14 N and 35 Cl pure NQR resonances including dynamics. We believe that these topics should open new insights in the combination of GIPAW, NMR/NQR crystallography, temperature effects and dynamics. Points (i), (ii) and (iii) will be illustrated by selected examples: (i) chemical shift tensors and heteronuclear 2 J POSi coupling constants in the case of silicophosphates and calcium phosphates [Si 5 O(PO 4 ) 6 , SiP 2 O 7 polymorphs and α‐Ca(PO 3 ) 2 ]; (ii) antisymmetric chemical shift tensors in cyclopropene derivatives, C 3 X 4 (X = H, Cl, F) and (iii) 14 N and 35 Cl NQR predictions in the case of RDX (C 3 H 6 N 6 O 6 ), β‐HMX (C 4 H 8 N 8 O 8 ), α‐NTO (C 2 H 2 N 4 O 3 ) and AlOPCl 6 . RDX, β‐HMX and α‐NTO are explosive compounds. Copyright © 2010 John Wiley & Sons, Ltd.