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. Author manuscript; available in PMC: 2014 Nov 20.
Published in final edited form as: J Am Chem Soc. 2013 Nov 11;135(46):17417–17431. doi: 10.1021/ja4078717

Figure 10.

Figure 10

Key orbitals along the C12–O3 reaction coordinate for [Cu(II)2(NO2-XYL)(O2)]2+. The unoccupied peroxo σ* orbitals (210 α, β in A) are lowered in energy along the coordinate. An α electron is donated from the occupied xylyl HOMO (orbital 188 in A) to the peroxo σ* orbital leaving an α hole on the xylyl (orbital 198 α in K). The β hole ends up on the distal O4 (oxyl pz-like orbital, 197β in K; the z-axis is perpendicular to the Cu2O2 plane).