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Nuclear Magnetic Resonance (NMR) Parameters of Transition Metal Complexes: Methods and Applications

  1. Martin Kaupp1,
  2. Michael Bühl2

Published Online: 15 SEP 2009

DOI: 10.1002/0470862106.ia647

Encyclopedia of Inorganic Chemistry

Encyclopedia of Inorganic Chemistry

How to Cite

Kaupp, M. and Bühl, M. 2009. Nuclear Magnetic Resonance (NMR) Parameters of Transition Metal Complexes: Methods and Applications. Encyclopedia of Inorganic Chemistry. .

Author Information

  1. 1

    University of Würzburg, Würzburg, Germany

  2. 2

    University of St. Andrews, Scotland, UK

Publication History

  1. Published Online: 15 SEP 2009

Abstract

This article provides an overview of first-principle computations targeted at nuclear magnetic resonance (NMR) properties of transition-metal complexes. Recent methodological developments and illustrative applications are highlighted, all of which are rooted in density functional theory (DFT). Special attention is called to chemical applications of such NMR computations, ranging from structure elucidation of metalloenzymes to detailed interpretation of NMR spectra of paramagnetic compounds.

Keywords:

  • chemical-shift computations;
  • chemical-shift tensors;
  • spin–spin coupling constants;
  • spin–orbit coupling;
  • paramagnetic NMR