The small metal cluster IrAu+ mediated C-N coupling: A density functional theory study

► We study the reaction mechanism of the small metal cluster IrAu+ mediated C-N coupling. ► Activation of methane by IrAu+ yields the bimetallic cation carbenes IrAuCH2+. ► The reaction IrAuCH2+ with NH3 may result in C-N bond coupling.