title: Molecular mechanism of acid-triggered aryl-halide reductive elimination in well-defined aryl-Cu(III)-halide species.
abstract: Well-defined aryl-Cu(III)-halide species undergo reductive elimination upon acid addition resulting in the formation of strong aryl-halide bonds. The computationally studied mechanism points towards ligand protonation as the rate-determining step, in agreement with previous experimental data.
authors.affiliation: Departament de Química, Universitat de Girona, Campus de Montilivi, Girona, E-17071, Catalonia, Spain.
authors.forename: Alicia
authors.initials: A
authors.lastname: Casitas
authors.forename: Albert
authors.initials: A
authors.lastname: Poater
authors.forename: Miquel
authors.initials: M
authors.lastname: Solà
authors.forename: Shannon S
authors.initials: SS
authors.lastname: Stahl
authors.forename: Miquel
authors.initials: M
authors.lastname: Costas
authors.forename: Xavi
authors.initials: X
authors.lastname: Ribas
mesh_terms: D003300:Copper / Q000737:chemistry*; D006219:Halogens / Q000737:chemistry*; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D010084:Oxidation-Reduction
chemical_list: D006219:Halogens; D006841:Hydrocarbons, Aromatic; D003300:Copper