'Ab initio' calculations on a novel mode for storing and releasing electrons via C-C bond formation and cleavage

Ab initio Hartree-Fock and Moller-Plesset calculations are performed on the reduction chemistry of (Ni(salophen)). Results show that no oxidation state change follows the addition of two electrons to the system because no localized-on-nickel and low-energy orbitals are present to accomodate them. Instead, the two electrons form a new C-C bond which can be broken to give the original product. Moreover, the Ni2+ functions as a shield among the negative charges of the ligand during the redox reaction.