DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry

被引：43

作者：

Cuny, Jerome ^{[1
]}

Messaoudi, Sabri ^{[1
]}

Alonzo, Veronique ^{[1
]}

Furet, Eric ^{[1
]}

Halet, Jean-Francois ^{[1
]}

Le Fur, Eric ^{[1
]}

Ashbrook, Sharon E. ^{[2
]}

Pickard, Chris J. ^{[3
]}

Gautier, Regis ^{[1
]}

Le Polles, Laurent ^{[1
]}

机构：

[1] Univ Rennes 1, UMR 6226, CNRS, Ecole Natl Super Chim Rennes, F-35700 Rennes, France

[2] Univ St Andrews, Sch Chem, St Andrews KY16 9ST, Fife, Scotland

[3] Univ St Andrews, Sch Phys & Astron, St Andrews KY16 9SS, Fife, Scotland

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2008年 / 29卷 / 13期

关键词：

solid state NMR; DFT calculations; quadrupolar interaction; electric field gradient; inorganic materials;

D O I：

10.1002/jcc.21028

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The article presents results of first-principles calculations of quadrupolar parameters measured by solid-state nuclear magnetic measurement (NMR) spectroscopy. Different computational methods based on density functional theory were used to calculate the quadrupolar parameters. Through a series of illustrations from different areas of solid state inorganic chemistry, it is shown how quadrupolar solid-state NMR properties can be tackled by a theoretical approach and can yield structural information. (C) 2008 Wiley Periodicals, Inc.

引用

页码：2279 / 2287

页数：9

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