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

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.