Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts
Type
ArticleKAUST Department
Chemical Science ProgramKAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Date
2013Permanent link to this record
http://hdl.handle.net/10754/562496
Metadata
Show full item recordAbstract
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. © 2013 The Royal Society of Chemistry.Citation
Falivene, L., Poater, A., Cazin, C. S. J., Slugovc, C., & Cavallo, L. (2013). Energetics of the ruthenium–halide bond in olefin metathesis (pre)catalysts. Dalton Trans., 42(20), 7312–7317. doi:10.1039/c2dt32277cSponsors
The authors are grateful to the European Commission (FP7 grant CP-FP 211468-2 EUMET and CIG09-GA-2011-293900 to AP), to the Spanish MICINN (Ramon y Cajal contract RYC-2009-05226 to AP) and to the Royal Society (University Research Fellowship to CSJC). LC thanks ENEA (http://www.enea.it) and the HPC team for support as for using the ENEA-GRID and the HPC facilities CRESCO (http://www.cresco.enea.it) Portici (Naples, Italy).Publisher
Royal Society of Chemistry (RSC)Journal
Dalton Trans.ae974a485f413a2113503eed53cd6c53
10.1039/c2dt32277c