Journal
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
Volume -, Issue 13, Pages 1759-1766Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/ejic.200801160
Keywords
Density functional calculations; Homogeneous catalysis; N-Heterocyclic carbenes; Carbene ligands; Buried volumes; Ligand effects; Steric hindrance
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Funding
- European Community [CP-FP 211468-2 EUMET]
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We present a free web application for the calculation of the buried volume (% V-Bur) of NHC ligands. The web application provides a graphic and user-friendly interface to the SambVca program, developed for the calculation of % V-Bur 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 % V-Bur 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. ((c) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
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