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Samb V ca: A Web Application for the Calculation of the Buried Volume of N‐Heterocyclic Carbene Ligands
Author(s) -
Poater Albert,
Cosenza Biagio,
Correa Andrea,
Giudice Simona,
Ragone Francesco,
Scarano Vittorio,
Cavallo Luigi
Publication year - 2009
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200801160
Subject(s) - chemistry , carbene , cyclopentadienyl complex , steric effects , volume (thermodynamics) , organometallic chemistry , computational chemistry , stereochemistry , combinatorial chemistry , crystallography , organic chemistry , thermodynamics , catalysis , crystal structure , physics
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 & Co. KGaA, 69451 Weinheim, Germany, 2009)