Fig. 12. Geometric and electronic structure analysis of the intermediates of C–N bond formation between the imidyl radical and 1. Bond distances (in Å) are shown in black and Mulliken spin density values (in |e|) are shown in blue. The dinuclear Cu complex has been removed from the Figure for clarity. The structures on the quintet and triplet electronic states are geometrically, electronically, and energetically similar (see the ESI†). For the antiferromagnetically-coupled triplet electronic states the spin values of the NSI and 1 fragments have the opposite sign.
