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. Author manuscript; available in PMC: 2015 Apr 9.
Published in final edited form as: Chem Rev. 2014 Mar 3;114(7):3659–3853. doi: 10.1021/cr400327t

Figure 243.

Figure 243

Orientation of the S p orbitals in CuZ*. Selected MOs from a DFT calculation on an early model of the CuZ* site (BP86 38%HF, 6-311G*/6-31G*). (Reprinted with permission from Ref. 1330. Copyright 2002 American Chemical Society.)