title: Controlling the oxidative addition of aryl halides to Au(I).
abstract: By means of density functional theory calculations, we computationally analyze the physical factors governing the oxidative addition of aryl halides to gold(I) complexes. Using the activation strain model of chemical reactivity, it is found that the strain energy associated with the bending of the gold(I) complex plays a key role in controlling the activation barrier of the process. A systematic study on how the reaction barrier depends on the nature of the aryl halide, ligand, and counteranion allows us to identify the best combination of gold(I) complex and aryl halide to achieve a feasible (i.e., low barrier) oxidative addition to gold(I), a process considered as kinetically sluggish so far.
authors.affiliation: Departamento de Química Orgánica I, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, Ciudad Universitaria, 28040, Madrid, Spain.
authors.forename: Israel
authors.initials: I
authors.lastname: Fernández
authors.forename: Lando P
authors.initials: LP
authors.lastname: Wolters
authors.forename: F Matthias
authors.initials: FM
authors.lastname: Bickelhaupt
keywords: DFT calculations; activation strain model; gold; oxidative addition; reactivity