DUGiDocsComparing Ru and Fe-catalyzed olefin metathesis
dc.contributor.author
dc.date.accessioned
2015-05-04T11:01:53Z
dc.date.available
2015-05-04T11:01:53Z
dc.date.issued
2014
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1477-9226
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dc.description.abstract
Density functional theory calculations have been used to explore the potential of Fe-based complexes with an N-heterocyclic carbene ligand, as olefin metathesis catalysts. Apart from a less endothermic reaction energy profile, a small reduction in the predicted upper energy barriers (≈ 2 kcal mol -1) is calculated in the Fe catalyzed profile with respect to the Ru catalysed profile. Overall, this study indicates that Fe-based catalysts have the potential to be very effective olefin metathesis catalysts
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application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry (RSC)
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/c4dt00325j
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© Dalton Transactions, 2014, vol. 43, p. 11216-11220
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
Comparing Ru and Fe-catalyzed olefin metathesis
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.identifier.idgrec
022448
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dc.relation.FundingProgramme
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dc.identifier.eissn
1477-9234