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. Author manuscript; available in PMC: 2010 Jun 2.
Published in final edited form as: J Am Chem Soc. 2005 Aug 31;127(34):12046–12053. doi: 10.1021/ja0519031

Figure 3.

Figure 3

DFT-calculated MO diagram of the Fe(OEP)SPh complex. The β LUMO orbitals are pictured. The dz2 orbital has a pseudo-σ interaction with the out-of-plane thiolate donor orbital and the dyz orbital has a π interaction with the in-plane thiolate donor orbital. The inset shows the reference coordinate system.