The Effect of the Anions in the Crystal on the Structure of [Mg(DMF)6]2

• Published in: Journal of Computer Chemistry, Japan Vol. 15; no. 3; pp. 49 - 50
• Main Authors: MIKURIYA, Masahiro, MITSUHASHI, Ryoji, SAKIYAMA, Hiroshi, ITO, Misaki
• Format: Journal Article
• Language: Japanese
• Published: Tokyo Society of Computer Chemistry, Japan 2016; Japan Science and Technology Agency
• Subjects: Anions; Crystal structure; Crystals; Density functional theory; DMF錯体; Empirical analysis; Magnesium; Structural analysis; 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.