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. Author manuscript; available in PMC: 2018 Mar 1.
Published in final edited form as: J Am Chem Soc. 2017 Feb 14;139(8):3186–3195. doi: 10.1021/jacs.6b12990

Figure 4.

Figure 4

Top: Postulated reaction mechanism of SPMeAN toward sodium phenolates to generate the corresponding ortho-hydroxylated products through OMeAN-RPhO−. Bottom left: Core structures of DFT-optimized SPMeAN and OMeAN-RPhO− with relevant metrical parameters, calculated Cu–O normal modes, TD-DFT-calculated LMCT energies, and energy of peroxo isomers relative to the corresponding bis(μ-oxo) isomers. Bottom right: Absorption spectra of SPMeAN (brown) and intermediate OMeAN−F2PhO− (blue). Inset: Resonance Raman spectra of SPMeAN (λ = 413.1 nm) and OMeAN−F2PhO− (λ = 568.2 nm) with 16O2 (blue), 18O2 (brown), and the 16O2-18O2 difference spectra (green).