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. Author manuscript; available in PMC: 2009 Jan 16.
Published in final edited form as: J Am Chem Soc. 2007 Dec 13;130(2):676–686. doi: 10.1021/ja0762745

Figure 7.

Figure 7

DFT calculated beta-spin energy-level comparison of 3Red and 3. The S 1s orbitals have been energy aligned. The relevant orbitals with dominant S and Cu contributions have been shown. Blue line indicates the gap between ψHOMO*andψLUMO*.