Samb<i>V</i>ca: A Web Application for the Calculation of the Buried Volume of N‐Heterocyclic Carbene Ligands

Abstract

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 &amp; Co. KGaA, 69451 Weinheim, Germany, 2009)