New perspectives in the PAW/GIPAW approach J(P-O-Si) coupling constants, antisymmetric parts of shift tensors and NQR predictions

New perspectives in the PAW/GIPAW approach : J(P-O-Si) coupling constants, antisymmetric parts of shift tensors and NQR predictions

Copyright © 2010 John Wiley & Sons, Ltd.

Bibliographische Detailangaben
Veröffentlicht in:Magnetic resonance in chemistry : MRC. - 1985. - 48 Suppl 1(2010) vom: 01. Dez., Seite S86-102
1. Verfasser: Bonhomme, Christian (VerfasserIn)
Weitere Verfasser: Gervais, Christel, Coelho, Cristina, Pourpoint, Frédérique, Azaïs, Thierry, Bonhomme-Coury, Laure, Babonneau, Florence, Jacob, Guy, Ferrari, Maude, Canet, Daniel, Yates, Jonathan R, Pickard, Chris J, Joyce, Siân A, Mauri, Francesco, Massiot, Dominique
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2010
Zugriff auf das übergeordnete Werk:Magnetic resonance in chemistry : MRC
Schlagworte:Journal Article Research Support, Non-U.S. Gov't Calcium Phosphates Organic Chemicals Silicon Compounds
Beschreibung
Zusammenfassung:Copyright © 2010 John Wiley & Sons, Ltd.
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(P-O-Si) 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
Beschreibung:Date Completed 22.03.2011
Date Revised 24.11.2010
published: Print
Citation Status MEDLINE
ISSN:1097-458X
DOI:10.1002/mrc.2635