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Issue 20, 2013
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Energetics of the ruthenium–halide bond in olefin metathesis (pre)catalysts

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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.

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

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Publication details

The article was received on 27 Sep 2012, accepted on 08 Nov 2012 and first published on 08 Nov 2012

Article type: Paper
DOI: 10.1039/C2DT32277C
Citation: Dalton Trans., 2013,42, 7312-7317
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    Energetics of the ruthenium–halide bond in olefin metathesis (pre)catalysts

    L. Falivene, A. Poater, C. S. J. Cazin, C. Slugovc and L. Cavallo, Dalton Trans., 2013, 42, 7312
    DOI: 10.1039/C2DT32277C

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