학술논문
The Effect of the Anions in the Crystal on the Structure of [Mg(DMF)6]2+ / [Mg(DMF)6]2+の構造に及ぼす結晶中の陰イオンの効果
Document Type
Journal Article
Author
Source
Journal of Computer Chemistry, Japan. 2016, 15(3):49
Subject
Language
Japanese
ISSN
1347-1767
1347-3824
1347-3824
Abstract
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.