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Dr. Ataualpa A. C. Braga, Dr. Ana Caballero, Dr. Juan Urbano, Dr. M. Mar Diaz-Requejo, Prof. Dr. Pedro J. Pérez and Prof. Dr. Feliu Maseras Mechanism of Side Reactions in Alkane C[BOND]H Bond Functionalization by Diazo Compounds Catalyzed by Ag and Cu Homoscorpionate Complexes—A DFT Study ChemCatChem 3

Article first published online: 26 AUG 2011 | DOI: 10.1002/cctc.201100082

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DFT studies reveal that the generation of fumarate and/or maleate dimers as nondesired products during the catalytic functionalization of alkanes by carbene insertion from diazo compounds occurs through a metallocarbene–diazo compound interaction. The calculations predict the necessary catalyst-to-diazo ratio to minimize the formation of such side products.

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