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dc.contributor.authorBraga, Ataualpa A. C.
dc.contributor.authorCaballero Bevia, Ana 
dc.contributor.authorUrbano Baena, Juan 
dc.contributor.authorDíaz Requejo, María Mar 
dc.contributor.authorPérez Romero, Pedro José 
dc.contributor.authorMaseras, Feliu
dc.date.accessioned2016-01-13T08:56:50Z
dc.date.available2016-01-13T08:56:50Z
dc.date.issued2011
dc.identifier.citationBraga, A.A.C., Caballero Bevia, A., Urbano Baena, J., Díaz Requejo, M.M., Pérez Romero, P.J., Maseras, F.: "Mechanism of Side Reactions in Alkane C-H Bond Functionalization by Diazo Compounds Catalyzed by Ag and Cu Homoscorpionate Complexes—A DFT Study". ChemCatChem. Vol. 3, n. 10, págs. 1646–1652, (2011). DOI: 10.1002/cctc.201100082en_US
dc.identifier.issn1867-3880
dc.identifier.issn1867-3899 (electrónico)
dc.identifier.urihttp://hdl.handle.net/10272/11564
dc.description.abstractDFT computational methods were applied to the mechanistic study of the formation of fumarate and maleate derivatives in a solution containing alkane, TpBr3M [M=Cu, Ag; TpBr3=hydrotris(3,4,5-tribromopyrazolyl)borate] and methyl diazoacetate. These solutions are the experimentally reported conditions for carbene insertion into alkane C-H bonds, a procedure that usually competes with a nondesired reaction, producing fumarate and/or maleate derivatives. Several mechanisms are analyzed. The preferred mechanism proceeds through a direct reaction between a metallocarbene complex intermediate and a diazo molecule. The computational results explain all of the available experimental evidence and provide important information on the behavior of these systems.en_US
dc.description.sponsorshipFinancial support from the ICIQ foundation, the Spanish MICINN (CTQ2008-06866-CO2-02/BQU, CTQ2008-00042/BQU), Consolider Ingenio 2010 (CSD2006-0003,) and the Catalan DIUE (2009SGR0259) is acknowledged.
dc.language.isoengen_US
dc.publisherWiley-VCH Verlagen_US
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/*
dc.subject.otherCarbene ligandsen_US
dc.subject.otherC-H activationen_US
dc.subject.otherDensity functional calculationsen_US
dc.subject.otherDiazo compoundsen_US
dc.subject.otherHomoscorpionate ligandsen_US
dc.titleMechanism of Side Reactions in Alkane C-H Bond Functionalization by Diazo Compounds Catalyzed by Ag and Cu Homoscorpionate Complexes—A DFT Studyen_US
dc.typeinfo:eu-repo/semantics/articleen_US
dc.identifier.doi10.1002/cctc.201100082
dc.rights.accessRightsinfo:eu-repo/semantics/openAccessen_US
dc.relation.projectIDinfo:eu-repo/grantAgreement/Spanish MICINN [CTQ2008-06866-CO2-02/BQU, CTQ2008-00042/BQU]
dc.relation.projectIDinfo:eu-repo/grantAgreement/Consolider Ingenio [CSD2006-0003]
dc.relation.projectIDinfo:eu-repo/grantAgreement/Catalan DIUE [2009SGR0259]


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