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. Author manuscript; available in PMC: 2020 Jul 1.
Published in final edited form as: Angew Chem Int Ed Engl. 2019 May 22;58(27):9114–9119. doi: 10.1002/anie.201903749

Figure 3.

Figure 3

Experiment and DFT calculated VtC XES of [(Me3TACN)2Cu2(µ-O)2]2+ (top) with individual transitions (grey sticks, multiplied by a factor of 5). The corresponding molecular orbitals of numbered transitions are depicted (bottom) with an isosurface value σ = 0.07, except transition 1 at σ = 0.10. The calculated spectrum has a uniform 3.5 eV Gaussian broadening and a 230.2 eV shift. Alpha MO, pink; beta MO, purple; copper, cyan; nitrogen, blue; oxygen, red; carbons, black; hydrogens omitted.