Fig. 6: DFT investigation.
From: Copper-catalyzed enantioselective three-component radical 1,4-perfluoroalkylamination of 1,3-dienes
a Spin density calculation of INT-6 species. b Gibbs energy profiles of copper catalytic cycles providing S-type (black line) and R-type (red line) 1,4-adduct (right) and S-type (black line) and R-type (red line) 1,2-adduct (left) involves cross-coupling process of two radical intermediates. c Optimized structures and relative energies of transition states TS5-S, TS5-R and TS5’-S. d Schematics for the transition-state structures for enantio- and regio-selectivity and the corresponding independent gradient model based on IGMH.
