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

Handle URI:
http://hdl.handle.net/10754/562496
Title:
Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts
Authors:
Falivene, Laura; Poater, Albert; Cazin, Catherine S J; Slugovc, Christian; Cavallo, Luigi ( 0000-0002-1398-338X )
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. © 2013 The Royal Society of Chemistry.
KAUST Department:
KAUST Catalysis Center (KCC); Physical Sciences and Engineering (PSE) Division; Chemical Science Program
Publisher:
Royal Society of Chemistry (RSC)
Journal:
Dalton Trans.
Issue Date:
2013
DOI:
10.1039/c2dt32277c
Type:
Article
ISSN:
14779226
Sponsors:
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).
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Chemical Science Program; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorFalivene, Lauraen
dc.contributor.authorPoater, Alberten
dc.contributor.authorCazin, Catherine S Jen
dc.contributor.authorSlugovc, Christianen
dc.contributor.authorCavallo, Luigien
dc.date.accessioned2015-08-03T10:40:14Zen
dc.date.available2015-08-03T10:40:14Zen
dc.date.issued2013en
dc.identifier.issn14779226en
dc.identifier.doi10.1039/c2dt32277cen
dc.identifier.urihttp://hdl.handle.net/10754/562496en
dc.description.abstractA 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.en
dc.description.sponsorshipThe 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).en
dc.publisherRoyal Society of Chemistry (RSC)en
dc.titleEnergetics of the ruthenium-halide bond in olefin metathesis (pre)catalystsen
dc.typeArticleen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentChemical Science Programen
dc.identifier.journalDalton Trans.en
dc.contributor.institutionDipartimento di Chimica e Biologia, Università di Salerno, Via Ponte don Melillo, 84084 Fisciano, Italyen
dc.contributor.institutionCatalan Institute for Water Research (ICRA), H2O Building, University of Girona, Emili Grahit 101, E-17003 Girona, Spainen
dc.contributor.institutionInstitut de Química Computacional, Departament de Química, Universitat de Girona, E-17071 Girona, Spainen
dc.contributor.institutionEaStCHEM School of Chemistry, University of St Andrews, St-Andrews KY16 9ST, United Kingdomen
dc.contributor.institutionGraz University of Technology, Institute for Chemistry and Technology of Materials, Stremayrgasse 9, A 8010 Graz, Austriaen
kaust.authorCavallo, Luigien
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