抄録
Computational group theory (CGT) method investigations have been conducted for a hexakis-methylamine nickel(II) complex cation [Ni(CH3NH2)6]2+ [hexakis(methylamine-κN)nickel(II) dication] to find 54 possible conformers. Considering all the conformers, six conformers have been finally obtained after optimization based on the Density Functional Theory (DFT) computations. The most stable conformer has been found to be a helical conformer (C1 symmetry), which is suitable for avoiding steric repulsion between adjacent ligands. A related zinc(II) complex ([Zn(CH3NH2)6]2+) has also been investigated, and the same conformer was found to be the most stable. Since the energy differences among the conformers have been found to be very small, the conformers are thought to be mixed at room temperature, and the dominant species are thought to be changeable by environment for both complexes.
