A reaction mechanism for the copper(i)-catalyzed oxidative aerobic trifluoromethylation of terminal alkynes has been determined by DFT calculations. The transmetalation of CF3- to copper appears to be a ligand replacement process independent of the metal. The dioxygen activation follows the sequence η1-superoxocopper(ii), μ-η2:η2-peroxodicopper(ii) and bis(μ-oxo)-dicopper(iii). © 2013 The Royal Society of Chemistry.
|Publication status||Published - 18 Nov 2013|
Jover, J., & Maseras, F. (2013). Computational characterization of a mechanism for the copper-catalyzed aerobic oxidative trifluoromethylation of terminal alkynes. Chemical Communications, 49(89), 10486-10488. https://doi.org/10.1039/c3cc44648d