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

Albert Poater*, Biagio Cosenza, Andrea Correa, Simona Giudice, Francesco Ragone, Vittorio Scarano, Luigi Cavallo

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

555 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)1759-1766
Number of pages8
JournalEuropean Journal of Inorganic Chemistry
Issue number13 SPEC. ISS.
DOIs
StatePublished - May 1 2009

Keywords

  • Buriedvolumes
  • Carbene ligands
  • Density functional calculations
  • Homogeneous catalysis
  • Ligand effects
  • N-Heterocyclic carbenes
  • Steric hindrance

ASJC Scopus subject areas

  • Inorganic Chemistry

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