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Calculations and X-ray Absorption Near-Edge Structure of Stacking Structures of Bis(1,2-dione dioximato)nickel(II) Complexes

Ni K X-ray absorption near-edge structure (XANES) spectra for bis(1,2-dione dioximato)nickel(II) complexes of different stacking structures in crystals and in pyridine solution were investigated by a discrete variational Xα (DV-Xα) molecular orbital (MO) method. It was found that the peaks and shoulders in the experimental XANES spectra for crystals consist mainly of the 1s → 4p transition of the central Ni(II), and especially, the features around 8335−8350 eV are significantly affected by the interaction between the central Ni(II) and atoms of adjacent molecules in the stacking structures. The structure in the pyridine solution revealed, on the other hand, that the molecules are stacked one above the other, although adjacent molecules in the stacking structures slightly deviate from the c0 axis.