New insights into the mechanism of synergetic photoredox/copper(i)-catalyzed carbocyanation of 1,3-dienes: a DFT study

This work presents a DFT-based computational study to understand the mechanism, and regio- and enantioselectivities in the synergetic photoredox/copper(i)-catalyzed carbocyanation of 1,3-dienes with alkyl redox-active esters. The calculated results show an unprecedented copper catalytic mechanism, where the reaction follows a catalytic cycle involving Cu