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. 2013 May 28;42(20):7312-7.
doi: 10.1039/c2dt32277c.

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

Laura Falivene  1 , Albert Poater, Catherine S J Cazin, Christian Slugovc, Luigi Cavallo
Affiliations

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

Laura Falivene et al. Dalton Trans. .

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.

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