ABSTRACT. Studies about the bonding of pyrazinediimine (PzDI) ligands with nickel are presented as well as the characterization and electronic structure analysis by DFT. The square pyramidal PzDINiCl2 complex undergoes 1 e- reduction with KC8 resulting in a square planar Ni(II) center coupled to a ligand radical. By DFT, is corroborated that in the PzDINiCl2 complex the spin density is localized on the metal while in the reduced compound, it is delocalized over the ligand scaffold. over the ligand. The previously mentioned reduction affects more the C-N imine bonds since they acquire single bond character, which agrees with the bond distance change observed by single crystal X-ray diffraction. The complex PzDINiCl2 possesses two reversible reductions by CV at -1.41 V and -2.38 V (vs Fc/Fc+) and upon addition of a H+ source, a catalytic process is observed.

Electronic structure study and characterization of pyrazinediimine Ni(II) complexes

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