Braga, Ataualpa A. C.Caballero Bevia, AnaUrbano Baena, JuanDíaz Requejo, María MarPérez Romero, Pedro JoséMaseras, Feliu2016-01-132016-01-132011Braga, 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.2011000821867-38801867-3899 (electrónico)http://hdl.handle.net/10272/11564DFT 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.engAtribución-NoComercial-SinDerivadas 3.0 Españahttp://creativecommons.org/licenses/by-nc-nd/3.0/es/Carbene ligandsC-H activationDensity functional calculationsDiazo compoundsHomoscorpionate ligandsjournal article10.1002/cctc.201100082open access