[M(ABC)6]錯体の配座解析

• Published in: Journal of Computer Chemistry, Japan Vol. 15; no. 6; pp. 213 - 214
• Main Authors: 了爾, 御厨, 正博, 伊藤, 美咲, 安孫子, 誉晃, 脇, 克志, 﨑山, 博史
• Format: Journal Article
• Language: Japanese
• Published: Tokyo 日本コンピュータ化学会 2016; Japan Science and Technology Agency
• Subjects: Conformational analysis; Enumeration; Group theory; 密度汎関数法; 数え上げ; 正八面体型錯体; 配座異性体; 配座解析
• ISSN: 1347-1767; 1347-3824
• DOI: 10.2477/jccj.2016-0067

Enumeration of the conformers and conformational analysis were successfully conducted for an octahedral [M(ABC)6] complex. In this report the methods and results were briefly described. In the enumeration, 7173 conformers were found by the computational group theory method, and among them, 130 conformers were found to have stable M(AB)6 cores of S6 symmetry. The structures of the 130 conformers of [Zn(DMSO)6]2+ (DMSO: dimethylsulfoxide) were optimized by the DFT method, and the most stable conformer was obtained.