Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts
dc.contributor.author
dc.date.accessioned
2013-12-03T14:31:08Z
dc.date.available
2013-12-03T14:31:08Z
dc.date.issued
2013
dc.identifier.issn
1477-9226
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dc.description.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
dc.description.sponsorship
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)
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application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
dc.relation
info:eu-repo/grantAgreement/MICINN//RYC-2009-05226/ES/RYC-2009-05226/
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Reproducció digital del document publicat a: http://dx.doi.org/10.1039/c2dt32277c
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© Dalton Transactions, 2013, vol. 42, núm. 20, p. 7312-7317
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Articles publicats (D-Q)
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Tots els drets reservats
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dc.title
Energetics of the ruthenium-halide bond in olefin metathesis (pre)catalysts
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.terms
Cap
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2026-01-01
dc.relation.projectID
info:eu-repo/grantAgreement/EC/FP7/293900/EU/Ab initio Statics and Molecular Dynamics Simulation of Olefin Metathesis Catalysts for pharmacological purposes/COMPUTEDRUG
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.contributor.funder
dc.relation.FundingProgramme
dc.relation.ProjectAcronym
dc.identifier.eissn
1477-9234