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  Theoretical Investigation of the Te4Br2 Molecule in Ionic Liquids

Elfgen, R., Holloczki, O., Ray, P., Groh, M. F., Ruck, M., & Kirchner, B. (2017). Theoretical Investigation of the Te4Br2 Molecule in Ionic Liquids. Zeitschrift für anorganische und allgemeine Chemie, 643, 41-52. doi:10.1002/zaac.201600342.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-09F6-6 Version Permalink: http://hdl.handle.net/21.11116/0000-0000-6E0F-6
Genre: Journal Article

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 Creators:
Elfgen, Roman1, Author
Holloczki, Oldamur1, Author
Ray, Promit1, Author
Groh, Matthias F.1, Author
Ruck, Michael2, Author              
Kirchner, Barbara1, Author
Affiliations:
1External Organizations, ou_persistent22              
2Michael Ruck, Max Planck Fellow, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863444              

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 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 Te4Br2 molecule 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 Te4Br2 molecule to a closed square-like Te4Br+ and AlCl3Br- ion. The molecular arrangement of the [Te-4](2+) unit shows negligible deviation from that in the experimental crystal structure.

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Language(s): eng - English
 Dates: 2017-01-162017-01-16
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000394225100007
DOI: 10.1002/zaac.201600342
 Degree: -

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Title: Zeitschrift für anorganische und allgemeine Chemie
  Other : Journal of Inorganic and General Chemistry
  Other : J. Inorg. Gen Chem.
  Abbreviation : Z. Anorg. Allg. Chem.
Source Genre: Journal
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Publ. Info: Leipzig, Weinheim : Verlag Johann Ambrosius Barth / Wiley-VCH
Pages: - Volume / Issue: 643 Sequence Number: - Start / End Page: 41 - 52 Identifier: Other: 1521-3749
ISSN: 0044-2313
CoNE: https://pure.mpg.de/cone/journals/resource/954925453895