European Journal of Inorganic Chemistry · 2009 · 836 citations · 67 references
Natural SciencesChemistryComputational ChemistryOrganic ChemistryOrganometallic ChemistryCarbene ComplexesCoordination ChemistryHeterocyclic ChemistryLigand BindingMolecular ModelingBuried Volume AnalysisCarbene Coordination ChemistryComputational Studies Of Carbene ComplexesLigand Electronic EffectsPercent Buried VolumeSteric Effects In Carbene LigandsSubstituent Electronic Parameters
Abstract 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 Samb V ca 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.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)
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van der Waals Volumes and Radii
A. Bondì · The Journal of Physical Chemistry · 1964 · 19.2K citations