On the predictions of the 11B solid state NMR parameters

被引：14

作者：

Czernek, Jiri ^{[1
]}

Brus, Jiri ^{[1
]}

机构：

[1] Acad Sci Czech Republic, Inst Macromol Chem, Heyrovsky Sq 2, CR-16206 Prague 6, Czech Republic

来源：

CHEMICAL PHYSICS LETTERS | 2016年 / 655卷

关键词：

DENSITY-FUNCTIONAL THEORY; ELECTRIC-FIELD-GRADIENT; AUGMENTED-WAVE METHOD; CHEMICAL-SHIFTS; NEUTRON-DIFFRACTION; CRYSTAL-STRUCTURES; SHIELDING TENSOR; BORONIC ACIDS; X-RAY; SPECTROSCOPY;

D O I：

10.1016/j.cplett.2016.05.027

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The set of boron containing compounds has been subject to the prediction of the B-11 solid state NMR spectral parameters using DFT-GIPAW methods properly treating the solid phase effects. The quantification of the differences between measured and theoretical values has been presented, which is directly applicable in structural studies involving B-11 nuclei. In particular, a simple scheme has been proposed, which is expected to provide for an estimate of the B-11 chemical shift within +/- 2.0 ppm from the experimental value. The computer program, INFOR, enabling the visualization of concomitant Euler rotations related to the tensorial transformations has been presented. (C) 2016 Elsevier B.V. All rights reserved.

引用

页码：66 / 70

页数：5

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