Figure 11.

Reaction coordinate for N–O bond cleavage computed at the M06L DFT level for the dicopper species derived from [(Me₃tacn)₃Cu₃S₂]²⁺. Free energies are in kcal/mol and selected bond distances are in angstroms. Carbon and hydrogen atoms of Me₃tacn ligands are not shown for clarity. Free energies correspond to values calculated after correcting for solvation. Color key for atoms: green = Cu, blue = N, yellow = S, and red = O. Figure reproduced from ref. [75] with permission from the American Chemical Society.