@article{10272/11564,
year = {2011},
url = {http://hdl.handle.net/10272/11564},
abstract = {DFT 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.},
organization = {Financial 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.},
publisher = {Wiley-VCH Verlag},
title = {Mechanism of Side Reactions in Alkane C-H Bond Functionalization by Diazo Compounds Catalyzed by Ag and Cu Homoscorpionate Complexes—A DFT Study},
doi = {10.1002/cctc.201100082},
author = {Braga, Ataualpa A. C. and Caballero Bevia, Ana and Urbano Baena, Juan and Díaz Requejo, María Mar and Pérez Romero, Pedro José and Maseras, Feliu},
}