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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 9.

Figure 9

(Top) Potential energy surface of the formation of phenolate along the C12–O3 coordinate for [Cu(II)2(NO-XYL)(O2)]2+ extracted from the lowest energy path of the 2-D PES (Figure 8, pink line) along O3–O4 and C12–O3 distances with additional points added near the transition state (TS) and at the end point K. All hydrogens except H11 are omitted for clarity. (Bottom) Transition state structure for C12–O3 bond formation. The pink arrows represent the mode of the imaginary frequency of −547 cm−1 with the length of the arrows representing the relative displacement of the atoms.