SambVca: A web application for the calculation of the buried volume of N-heterocyclic carbene ligands

Abstract

We present a free web application for the calculation of theburied volume (%VBur) of NHC ligands. The web applicationprovides a graphic and user-friendly interface to theSambVca program, developed for the calculation of %VBurvalues not only of NHC ligands but also of other classic orga-nometallic ligands such as, for example, phosphanes and cy-clopentadienyl-based ligands. To provide a reliable procedure for the calculation of %VBur values we tested our ap-proach in the interpretation of the binding energies of NHCligands in Cp*Ru (NHC)Cl complexes in terms of steric andelectronic parameters. © Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009.