Issue 27, 2019

The crystal structure of [Mg(dmso)6][BPh4]2 and the formation mechanism of the conformer on the basis of conformational analysis

Abstract

The crystal structure of a new magnesium(II) complex, [Mg(dmso)6][BPh4]2 (1) (dmso: dimethylsulfoxide), was determined, and the reason for the observed structure was clarified by conformational analysis. For a dmso-ligand arm, three conformations, α, β, and γ, are possible. The α-arm is the most energetically favourable and is suitable for reducing the steric repulsion between the arms; the β-arm is less energetically favourable, but can be stabilized by interaction with surroundings (e.g. CH⋯π interaction); the γ-arm is not energetically favourable, but is effective in reducing the size of the complex cation. From the conformational analysis, the most stable conformer of the [Mg(dmso)6]2+ complex cation was found to be the α6 conformer, and the complex cation in dmso solution was predicted to exist as a mixture of α6, α5β, and trans4β2 species. On the contrary, in the crystal structure, the trans2γ4 species, considered to be unstable, was observed. From the conformational analysis in the tetraphenylborate surroundings, the trans2γ4 structure was found to become more stable, due to its small size suitable for crystal packing with bulky tetraphenylborate anions.

Graphical abstract: The crystal structure of [Mg(dmso)6][BPh4]2 and the formation mechanism of the conformer on the basis of conformational analysis

Supplementary files

Article information

Article type
Paper
Submitted
23 May 2019
Accepted
30 May 2019
First published
30 May 2019

Dalton Trans., 2019,48, 10174-10179

The crystal structure of [Mg(dmso)6][BPh4]2 and the formation mechanism of the conformer on the basis of conformational analysis

H. Sakiyama, K. Shomura, M. Ito, K. Waki and M. Yamasaki, Dalton Trans., 2019, 48, 10174 DOI: 10.1039/C9DT02173F

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