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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.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.issn1867-3899 (electrónico)
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.publisherWiley-VCH Verlagen_US
dc.rightsAtribución-NoComercial-SinDerivadas 3.0 España*
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.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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