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Structural Consequences of Halogen Bonding in Dialkylimidazolium: A New Design Strategy for Ionic Liquids Illustrated with the I-2 Cocrystal and Acetonitrile Solvate of 1,3-Dimethylimidazolium Iodide
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).ORCID iD: 0000-0003-0763-1457
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).ORCID iD: 0000-0002-2800-1684
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Number of Authors: 52020 (English)In: Crystal Growth & Design, ISSN 1528-7483, E-ISSN 1528-7505, Vol. 20, no 1, p. 498-505Article in journal (Refereed) Published
Abstract [en]

The reaction of 1,3-dimethylimidazolium-2-carboxylate with elemental iodine in acetonitrile rapidly affords crystalline iodide salts of the 1,3-dimethy1-2-iodoimidazolium cation ([C(1)mim-2-I](+)), [C(1)mim-2-I]I.0.5I(2), and [C(1)mim-2-1]I-0.5CH(3)CN, depending on the temperature. Analysis of the two structures shows the significant role of halogen bonding interactions between the cation and anion in the [C(1)mim-2-I]I salts, which reduces the ionicity of the compounds. This observation is backed by theoretical calculations revealing the importance of halogen bonding as a design strategy for ionic liquids (ILs), which, so far, has been underestimated. The halogen bonding is also analyzed in terms of this new design concept for ILs.

Place, publisher, year, edition, pages
2020. Vol. 20, no 1, p. 498-505
Keywords [en]
Salts, Anions, Crystal structure, Halogen bonding, Cations
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:su:diva-178646DOI: 10.1021/acs.cgd.9b01454ISI: 000506088200057OAI: oai:DiVA.org:su-178646DiVA, id: diva2:1394776
Available from: 2020-02-20 Created: 2020-02-20 Last updated: 2020-02-20Bibliographically approved

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Pei, HanwenSmetana, VolodymyrMudring, Anja-VerenaRogers, Robin D.
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