Ab initio quantum chemical calculation of the electronic structure of the chelate complex Ni(S2C2H2)2

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The electronic structures and equilibrium geometries of the square-planar Ni(S2C2H2)2 complex and its dianion are calculated at the MP2 level of theory by the ab initio SCF MO LCAO method in the split-valence Gaussian basis set. The calculated two-electron affinity is 57 kJ/mole. In the ground state, the complex has a d8 configuration of Ni(II). The square-pyramidal structure of the complex is also considered. The transformation of the complex structure from square-planar to square-pyramidal involves the two-electron d-d transition. Based on the calculated electronic structure of the complex and on the experimental data on its stable dimers, we assumed an unusual valent state of nickel, Ni(IV), in the complex with the d6 electronic configuration.