[M(ABC)6]錯体の配座解析

﨑山 博史; 安孫子 誉晃; 伊藤 美咲; 脇 克志; 了爾; 御厨 正博

doi:10.2477/jccj.2016-0067

Letters (Selected Paper)

Conformational Analysis of [M(ABC)₆] Complex

Hiroshi SAKIYAMA, Takaaki ABIKO, Misaki ITO, Katsushi WAKI, Ryoji MITSUHASHI, Masahiro MIKURIYA

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Keywords: 配座解析, 配座異性体, 数え上げ, 正八面体型錯体, 密度汎関数法

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2016 Volume 15 Issue 6 Pages 213-214

DOI https://doi.org/10.2477/jccj.2016-0067

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Abstract

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.

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