Exploring new generations of ruthenium olefin metathesis catalysts: The reactivity of a bis-ylidene ruthenium complex by DFT

Albert Poater, Raffaele Credendino, Christian Slugovc, Luigi Cavallo

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

Abstract

Density functional theory calculations were used to predict the behaviour of a potential novel architecture of olefin metathesis catalysts, in which one of the neutral ligands of classical Ru-based catalysts, e.g. a phosphine or an N-heterocyclic carbene, is replaced by an alkylidene group. Introduction of a second alkylidene ligand favors dissociation of the remaining phosphine and the overall energy profile for the metathesis using ethylene as the probe substrate reveals that the proposed bis-alkylidene complexes might match the requirements of a good performing olefin metathesis catalyst. © 2013 The Royal Society of Chemistry.
Original languageEnglish (US)
Pages (from-to)7271
JournalDalton Transactions
Volume42
Issue number20
DOIs
StatePublished - 2013

ASJC Scopus subject areas

  • Inorganic Chemistry

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