Synthesis and Characterization of NiIIIN3S2 Complexes as Active Site Models for the Oxidized Form of Nickel Superoxide Dismutase.

Nickel complexes, [Ni(H2BARTPP)](ClO4)2 (R=Ph for 1 or iPr for 2), supported by a pentadentate ligand H2BARTPP were synthesized and oxidized to form NiIII species having a N3S2 coordination environment to mimic the active site of the oxidized form of nickel superoxide dismutase (NiSODox). The NiIII species 2+ exhibited a rhombic signal with g values at 2.15, 2.12 and 2.02 similar to that of NiSODox. DFT calculations revealed that 2+ has an unpaired electron primarily located in the d [ABSTRACT FROM AUTHOR]