SambVca: A Web Application for the Calculation of the Buried Volume of N-Heterocyclic Carbene Ligands

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)