We present a free web application for the calculation of the buried volume (% VBur) of NHC ligands. The web application provides a graphic and user-friendly interface to the SambVca program, developed for the calculation of % VBur 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 % VBur 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.

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

COSENZA B;CORREA, ANDREA;SCARANO, Vittorio;CAVALLO, LUIGI
2009-01-01

Abstract

We present a free web application for the calculation of the buried volume (% VBur) of NHC ligands. The web application provides a graphic and user-friendly interface to the SambVca program, developed for the calculation of % VBur 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 % VBur 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.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11386/2700044
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