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Calculated minimum energy structures of the trans-III isomers of (a) Ni2+(cyclam) and (b) Ni+(cyclam) revealing a lengthening of the N–N bond and a change of the N–Ni–N angles upon reduction of the metal center. The four nitrogen atoms of the cyclam macrocycle remain square planar. Calculations were performed at the B3LYP/6-31++G(d,p) level of theory.
