[Mg(DMF)6]2+の構造に及ぼす結晶中の陰イオンの効果

• Published in: Journal of Computer Chemistry, Japan Vol. 15; no. 3; pp. 49 - 50
• Main Authors: 三橋, 了爾, 御厨, 正博, 伊藤, 美咲, 﨑山, 博史
• Format: Journal Article
• Language: Japanese
• Published: 日本コンピュータ化学会 2016
• Subjects: DMF錯体; マグネシウム錯体; 密度汎関数法; 結晶構造; 配座異性体
• ISSN: 1347-1767; 1347-3824
• DOI: 10.2477/jccj.2016-0035

In a crystal, an octahedral magnesium(II) complex cation, [Mg(DMF)6]2+ (DMF: N,N-dimethylformamide), was found to exist as a C2 conformer, which was thought to be energetically unfavorable. In order to find the reason for this, structural analysis was conducted on the basis of semi-empirical PM6 method and density functional theory method. The C2 conformer was not found to be stable in a vacuum; however, it was found to be stabilized when surrounded by four tetraphenyl borate anions like the crystal structure.