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Keywords:

  • NMR;
  • 99Ru NMR;
  • nuclear shielding;
  • spin–spin coupling;
  • relativistic DFT calculations

Abstract

The nuclear shielding of 99Ru in a wide variety of complexes was investigated computationally by DFT methods, including relativistic effects (by means of the Pauli and ZORA approximations), up to spin–orbit coupling and Slater all-electron or frozen-core basis sets. Mononuclear complexes, a trinuclear cluster and a ruthenium-substituted polyoxometalate were included. Chemical shifts calculated in this way correlated very satisfactorily with experimental values, with fit lines having slopes close to unity. In the few cases where a comparison was possible, spin–spin coupling constants involving 99Ru were also successfully calculated. Copyright © 2004 John Wiley & Sons, Ltd.