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. Author manuscript; available in PMC: 2012 Nov 2.
Published in final edited form as: J Am Chem Soc. 2011 Oct 6;133(43):17180–17191. doi: 10.1021/ja111323m

Figure 7.

Figure 7

DFT energy-level diagram for the Cu-Cu distance constrained symmetric calculation at the sulfide (A, Figure 2), disulfide (C, Figure 2), experimental and subsulfide (B, Figure 2) limits (see section 3.3.3). Results are from the calculations on the S=1 species and the four unoccupied levels with D3h symmetry labels (1 α and 3 β) are shown. In each case the energy level of the α orbital is represented by a lighter color. Mulliken populations for each orbital are shown; total Cu 3d (black) and total S 3p(red). The contour plots for the experimental limit are shown.