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. Author manuscript; available in PMC: 2011 May 3.
Published in final edited form as: Inorg Chem. 2010 May 3;49(9):4133–4148. doi: 10.1021/ic902181e

Figure 1.

Figure 1

The eight possible orientations of NO in form I (cf. Scheme 2, left) of [Fe(OEP)(NO)]. In this case, 5 neighboring ethyl groups of the OEP ligand point to one face of the porphyrin, whereas the remaining 3 point in the opposite direction. The bound NO ligand occupies positions between two adjacent nitrogen atoms of the porphyrin core, leading to the eight different structures indicated as A – H. Each structure was fully optimized using B3LYP/LanL2DZ and corresponds to an energy minimum on the potential energy surface.