Laboratoire de Chimie de la Matière Condensée, Université Pierre et Marie Curie, Paris 06, CNRS UMR 7574, Collège de France, 75005 Paris, France.
Magn Reson Chem. 2010 Dec;48 Suppl 1:S86-102. doi: 10.1002/mrc.2635.
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.
2001 年，Pickard 和 Mauri 实现了包括投影扩充波（GIPAW）协议的规范，用于使用周期性边界条件（化学位移各向异性和电场梯度张量）进行 NMR 参数的第一性原理计算。在本文中，提出了与固态 NMR 和纯核四极共振（NQR）中 PAW/GIPAW 相关的三个潜在有趣的观点：（i）无机固体中 J 耦合张量的计算；（ii）化学位移张量的反对称部分的计算和（iii）（14）N 和（35）Cl 纯 NQR 共振的预测，包括动力学。我们相信，这些主题应该在 GIPAW、NMR/NQR 晶体学、温度效应和动力学的结合方面开辟新的视角。要点（i）、（ii）和（iii）将通过选择的例子来说明：（i）在硅磷酸盐和磷酸钙[Si(5)O(PO(4))(6)、SiP(2)O(7)多晶型物和α-Ca(PO(3))(2)]的情况下，化学位移张量和异核（2）J(P-O-Si)耦合常数；（ii）环丙烯衍生物 C(3)X(4)（X = H、Cl、F）中的不对称化学位移张量；（iii）在 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)）和 AlOPCl(6)的情况下，（14）N 和（35）Cl NQR 预测。RDX、β-HMX 和α-NTO 是爆炸物化合物。
