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

✍ Scribed by Jerome Cuny; Sabri Messaoudi; Veronique Alonzo; Eric Furet; Jean-François Halet; Eric Le Fur; Sharon E. Ashbrook; Chris J. Pickard; Regis Gautier; Laurent Le Polles

• Publisher: John Wiley and Sons
• Year: 2008
• Tongue: English
• Weight: 184 KB
• Volume: 29
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21028

✦ Synopsis

Abstract

This 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. © 2008 Wiley Periodicals, Inc. J Comput Chem 2008