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

Jerome Cuny, Sabri Messaoudi, Veronique Alonzo, Eric Furet, Jean-Francois Halet, Eric Le Fur, Sharon E. Ashbrook, Chris J. Pickard, Regis Gautier, Laurent Le Polles

Research output: Contribution to journalArticlepeer-review

48 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)2279-2287
Number of pages9
JournalJournal of Computational Chemistry
Volume29
DOIs
Publication statusPublished - Oct 2008

Keywords

  • solid state NMR
  • DFT calculations
  • quadrupolar interaction
  • electric field gradient
  • inorganic materials
  • NUCLEAR-MAGNETIC-RESONANCE
  • RESOLUTION O-17 NMR
  • RARE-EARTH BOROCARBIDE
  • ANGLE-SPINNING NMR
  • AB-INITIO
  • MAS NMR
  • 1ST-PRINCIPLES CALCULATIONS
  • NEUTRON-DIFFRACTION
  • VANADYL PHOSPHATE
  • CRYSTAL-STRUCTURE

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