DUGiDocsThe right computational recipe for olefin metathesis with ru-based catalysts: the whole mechanism of ring-closing olefin metathesis
dc.contributor.author
dc.date.accessioned
2015-05-05T06:58:33Z
dc.date.available
2015-05-05T06:58:33Z
dc.date.issued
2014
dc.identifier.issn
1549-9618
dc.identifier.uri
dc.description.abstract
The initiation mechanism of ruthenium methylidene complexes was studied detailing mechanistic insights of all involved reaction steps within a classical olefin metathesis pathway. Computational studies reached a good agreement with the rarely available experimental data and even enabled to complement them. As a result, a highly accurate computational and rather cheap recipe is presented
dc.description.sponsorship
A.P. thanks the Spanish MINECO for a Ramon y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900). E.P. gratefully acknowledges the receipt of the "Chemical Monthly Fellowship" financed by Springer Verlag, the Austrian Academy of Sciences (OAW), and the Gesellschaft Osterreichischer Chemiker (GOCH)
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application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society (ACS)
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/10.1021/ct5003863
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© Journal of Chemical Theory and Computation, 2014, vol. 10, p. 4442-4448
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Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.subject
dc.title
The right computational recipe for olefin metathesis with ru-based catalysts: the whole mechanism of ring-closing 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
022453
dc.contributor.funder
dc.relation.FundingProgramme
dc.relation.ProjectAcronym
dc.identifier.eissn
1549-9626