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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 (% 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 organometall...

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Bibliographic Details
Published in:European Journal of Inorganic Chemistry 2009-05, Vol.2009 (13), p.1759-1766
Main Authors: Poater, Albert, Cosenza, Biagio, Correa, Andrea, Giudice, Simona, Ragone, Francesco, Scarano, Vittorio, Cavallo, Luigi
Format: Article
Language:English
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Summary: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.(© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009) SambVca, a free web application for calculation of the buried volume (% VBur) of NHC ligands, is described.
ISSN:1434-1948
1099-0682
DOI:10.1002/ejic.200801160