Issue 20, 2013
From the journal:

Dalton Transactions

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

Laura Falivene,a   Albert Poater,bc   Catherine S. J. Cazin,d   Christian Slugovce  and  Luigi Cavallo*af  

* Corresponding authors

a Dipartimento di Chimica e Biologia, Università di Salerno, Via Ponte don Melillo, Fisciano, Italy
E-mail: lcavallo@unisa.it

b Catalan Institute for Water Research (ICRA), H2O Building, Scientific and Technological Park of the University of Girona, Emili Grahit 101, E-17003 Girona, Spain

c Institut de Química Computacional, Departament de Química, Universitat de Girona, Campus de Montilivi, E-17071 Girona, Spain

d EaStCHEM School of Chemistry, University of St Andrews, St Andrews, UK

e Graz University of Technology, Institute for Chemistry and Technology of Materials, Stremayrgasse 9, A 8010 Graz, Austria

f King Abdullah University of Science and Technology (KAUST), Physical Sciences and Engineering, Kaust Catalysis Center, Thuwal 23955-6900, Saudi Arabia

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.

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

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Article information

DOI
https://doi.org/10.1039/C2DT32277C
Article type
Paper
Submitted
27 Sep 2012
Accepted
08 Nov 2012
First published
08 Nov 2012

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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