Factors driving the Ni/Cu cooperative asymmetric propargylation of aldimine esters

The factors driving the Ni-0(binap)/Cu-I(phospherrox) cooperative asymmetric propargylation of aldimine esters are unveiled through DFT calculations. The system is fully explored accounting for conformational complexity and aggregation steps. The activation of the substrates proceeds independently, while the intercatalyst communication occurs both through indirect cooperativity, exchanging the non-innocent MeOCO2-, and through direct cooperation in the stereoselective C-C coupling driven by intercatalyst interactions.

Automated summary

The factors driving the Ni-0(binap)/Cu-I(phospherrox) cooperative asymmetric propargylation of aldimine esters are elucidated through DFT calculations. The system is thoroughly explored, taking into account conformational complexity and aggregation steps. Substrate activation occurs independently, while intercatalyst communication takes place through indirect cooperation (exchanging non-innocent MeOCO2-) and direct cooperation (driving stereoselective C-C coupling through intercatalyst interactions).