title: Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts.
abstract: 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.
authors.affiliation: Dipartimento di Chimica e Biologia, Università di Salerno, Via Ponte don Melillo, 84084 Fisciano, Italy.
authors.forename: Laura
authors.initials: L
authors.lastname: Falivene
authors.forename: Albert
authors.initials: A
authors.lastname: Poater
authors.forename: Catherine S J
authors.initials: CS
authors.lastname: Cazin
authors.forename: Christian
authors.initials: C
authors.lastname: Slugovc
authors.forename: Luigi
authors.initials: L
authors.lastname: Cavallo