A DFT study unveils the secret of how H2 is activated in the N-formylation of amines with CO2 and H2 catalyzed by Ru(II) pincer complexes in the absence of exogenous additives

We herein report a new H2 activation mechanism to elucidate the N-formylation of amines with CO2 and H2, catalyzed by Ru(II) pincer complexes in the absence of exogenous additives. Furthermore, we show that the mechanism could be applied to other types of Ru(II) pincer complexes and computed iron analogs.