Conformational Analysis of Hexakis-Methylamine Nickel(II) Complex on the Basis of Computational Group Theory and Density Functional Theory

• Published in: Journal of Computer Chemistry, Japan Vol. 13; no. 4; pp. 223 - 228
• Main Authors: SAKIYAMA, Hiroshi, WAKI, Katsushi
• Format: Journal Article
• Language: English
• Published: Tokyo Society of Computer Chemistry, Japan 01.01.2014; Japan Science and Technology Agency
• Subjects: Computation; Computational group theory (CGT) method; Conformational analysis; Density functional theory; DFT computation; Group theory; Helical; Hexakis-methylamine complex; Ligands; Nickel(II) complex; Optimization; Symmetry; Zinc(II) complex
• ISSN: 1347-1767; 1347-3824
• DOI: 10.2477/jccj.2014-0003

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.