The edge strategy of Fujita’s unit-subduced-cycle-index (USCI) approach (S. Fujita, “Symmetry and Combinatorial Enumeration in Chemistry,” Springer, 1991) is shown to be effective for derivation based on a cubane skeleton, where twelve edges accommodate a set of methano-bridges and/or ethano-bridges.

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Conformational analysis was conducted for a hexakis-N-methylformamide nickel(II) complex cation, [Ni- (NMF)₆]²⁺ [hexakis(N-methylformamide-κO)nickel(II) dication], by the semi-empirical PM6 method and the Density Functional Theory (DFT) method, using 54 possible conformers obtained by the Computational Group Theory (CGT) method as initial structures. In the preliminary structural optimization by the PM6, all of the initial structures converted to only two conformers, pseudo-S₆ and pseudo-D₃ conformers. Subsequently, the structures of the two conformers were optimized by the DFT method, and the pseudo-S₆ conformer was found to be more stable than the pseudo-D₃ conformer by 1.8 ~ 2.2 kcal mol^–1. From the energy difference, the pseudo-S₆ conformer was found to be practically the only species at room temperature. This result is consistent with the crystal structure.

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MagSaki(Tri) software was developed for the purpose of analyzing the magnetic data of trinuclear octahedral high-spin cobalt(II) complexes. The software enables analyses for five types of trinuclear cobalt(II) structures, including equilateral triangle shapes, isosceles triangle shapes, and linear shapes, to obtain magnetic parameters: the interaction parameters, J and J’, the spin-orbit coupling parameter, λ, the orbital reduction factor, κ, and the axial splitting parameter, Δ.

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