Reactivity of a formal Cu(iii)-alkyl species toward aniline: a DFT investigation

Abstract

Although formal Cu(III) species have been extensively proposed as key intermediates in a wide range of copper-catalyzed reactions, the precise reactivity of these species remains unexclusive. Commonly, a formal reductive elimination mechanism is proposed for the product formation step. In this work, through theoretical investigation of the reactivity between a formal Cu(III)-alkyl species and aniline, we demonstrated that a S_N2-like mechanism could also be responsible for coupling product formation.