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

Computational investigations on the reaction of IrAg+/CH4/NH3 have been carried out by the density functional approach. Calculations indicate that the reaction mainly consists of two essential processes. First, the C–H bond of methane could be effectively activated by the cation IrAg+, yielding the bimetallic cation carbene IrAgCH 2 + . Second, the resultant carbene species IrAgCH 2 + consecutively reacts with the ammonia to result in C–N bond coupling.