Table of Contents
Catalysts, Volume 7, Issue 3 (March 2017)
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Cover Story Density functional theory (DFT) calculations have been used to explore the catalytic potential in [...] Read more. Density functional theory (DFT) calculations have been used to explore the catalytic potential in olefin metathesis of in silico Ru-based complexes holding a phosphine-phosphonium ylide ligand, the electron-donating properties of which overtake those of the conventional N-heterocyclic carbene (NHC) and Cl– ligands together. Reaction intermediates coming from either complex are found to exhibit similar thermodynamic stability. Both complexes are shown to be activated through a dissociative mechanism, with a more exothermic first dissociation of the common PPh3 ligand from the ylide complex. The cationic character of the latter opens prospects for a new generation of catalysts turning in aqueous media. View this paper