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The four possible orientations of NO in form II (cf. Scheme 2, right) of [Fe(OEP)(NO)]. Here, 4 neighboring ethyl groups of the OEP ligand point to each face of the porphyrin, respectively. The bound NO ligand occupies positions between two adjacent nitrogen atoms of the porphyrin core, leading to the four different structures indicated as K – N. Each structure was fully optimized using B3LYP/LanL2DZ and corresponds to an energy minimum on the potential energy surface.
