Reaction mechanisms for C-N bond coupling from IrAg+, CH4 and NH3: A density functional theory study

► We study the reaction mechanism of the small metal cluster IrAg+ mediated C-N coupling. ► Activation of methane by IrAg+ yields the bimetallic cation carbenes IrAgCH2+. ► The reaction IrAgCH2+ with NH3 may result in C-N bond coupling.