Theoretical Investigation of the Te4Br2Molecule in Ionic Liquids

Elfgen R, Holloczki O, Ray P, Groh MF, Ruck M, Kirchner B (2017)

Publication Type: Journal article

Publication year: 2017

Journal

Zeitschrift für Anorganische und Allgemeine Chemie Wiley

Book Volume: 643

Pages Range: 41-52

Journal Issue: 1

DOI: 10.1002/zaac.201600342

Abstract

Material synthesis in ionic liquids, at or near room temperature, is currently a subject of immense academic interest. In order to illuminate molecular-level details and the underlying chemistry, we carried out molecular simulations of a single Te4Br2molecule dissolved in the ionic liquid 1-ethyl-3-methylimidazolium chloride, as well as in the ionic liquid mixed with aluminum chloride. Although the ethyl side chain is much too short to show detailed microheterogeneity, significant structuring with the small chloride anions is seen in case of the pure ionic liquid. In the case of the mixture, formation of larger anionic clusters is distinctly observed and analyzed. Due to the tendency of ionic liquids to dissociate, there is a pronounced shift to elongated Te–Br distances in both investigated solvents. However, only in the AlCl3-containing liquid, we observe the reaction of the open chain-like Te4Br2molecule to a closed square-like Te4Br+and AlCl3Br–ion. The molecular arrangement of the [Te4]2+unit shows negligible deviation from that in the experimental crystal structure.

Involved external institutions

Rheinische Friedrich-Wilhelms-Universität Bonn DE Germany (DE) Technische Universität Dresden DE Germany (DE)

How to cite

APA:

Elfgen, R., Holloczki, O., Ray, P., Groh, M.F., Ruck, M., & Kirchner, B. (2017). Theoretical Investigation of the Te4Br2Molecule in Ionic Liquids. Zeitschrift für Anorganische und Allgemeine Chemie, 643(1), 41-52. https://doi.org/10.1002/zaac.201600342

MLA:

Elfgen, Roman, et al. "Theoretical Investigation of the Te4Br2Molecule in Ionic Liquids." Zeitschrift für Anorganische und Allgemeine Chemie 643.1 (2017): 41-52.

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