Metal hydride complexes are key intermediates for N-alkylation of amines with alcohols by borrowing hydrogen/hydrogen autotransfer (BH/HA) strategy. Reactivity tuning of metal hydride complexes could adjust the dehydrogenation of alcohols...
Using DFT methods and the energetic span model, the most favorable hydrogen autotransfer pathway for the [Cp*IrCl2]2/K2CO3-catalyzed N-alkylation of amines with alcohols has been found.