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

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.