Energetics of the ruthenium–halide bond in olefin metathesis (pre)catalysts

Laura Falivene, Albert Poater, Catherine S.J. Cazin, Christian Slugovc, Luigi Cavallo

Research output: Contribution to journalArticlepeer-review

33 Citations (Scopus)


A DFT analysis of the strength of the Ru–halide bond in a series of typical olefin metathesis (pre)catalysts is presented. The calculated Ru–halide bond energies span the rather broad window of 25–43 kcal mol−1. This indicates that in many systems dissociation of the Ru–halide bond is possible and is actually competitive
with dissociation of the labile ligand generating the 14e active species. Consequently, formation of cationic Ru species in solution should be considered as a possible event.
Original languageEnglish
Pages (from-to)7312-7317
Number of pages6
JournalDalton Transactions
Early online date8 Nov 2012
Publication statusPublished - 2013


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