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Keywords:

  • Density functional calculations;
  • Homogeneous catalysis;
  • N-Heterocyclic carbenes;
  • Carbene ligands;
  • Buried volumes;
  • Ligand effects;
  • Steric hindrance

Abstract

We present a free web application for the calculation of the buried volume (% VBur) of NHC ligands. The web application provides a graphic and user-friendly interface to the SambVca program, developed for the calculation of % VBur values not only of NHC ligands but also of other classic organometallic ligands such as, for example, phosphanes and cyclopentadienyl-based ligands. To provide a reliable procedure for the calculation of % VBur values we tested our approach in the interpretation of the binding energies of NHC ligands in Cp*Ru(NHC)Cl complexes in terms of steric and electronic parameters.(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)