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Issue 15, 2015
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Energetic and topological insights into the supramolecular structure of dicationic ionic liquids

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Abstract

The crystal structures of dicationic ILs [DBMIM][2BF4] (1) and [DBMIM][2Br]·[2H2O] (2) were investigated in order to explore the intermolecular interactions in these compounds. An energetic and topological approach for characterization of supramolecular clusters in organic crystals was used. The study of the crystals was done by considering the stabilization energy and topological properties such as contact surfaces and energy content between cations and neighboring anions (supramolecular clusters). The study showed that: 1 is auto-organized into layers (one-dimensional structure) by an anion–cation interaction (weak electrostatic and ionic), and the three-dimensional supramolecular structure of 2 is constructed through simultaneous interactions between cations, anions, and water molecules. This network results in interaction chains in two different directions. Additionally, the supramolecular cluster approach allowed evaluation of the participation of the topological component during the formation of the crystals of 1 and 2. Among the different types of interactions proposed, the most predominant was the one classified as type III, which has small and medium energy values, and a medium-sized contact surface. The thermal and morphological properties were also studied to further characterize these materials and to better understand the resulting structure–property relationships.

Graphical abstract: Energetic and topological insights into the supramolecular structure of dicationic ionic liquids

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Publication details

The article was received on 12 Jan 2015, accepted on 02 Mar 2015 and first published on 04 Mar 2015


Article type: Paper
DOI: 10.1039/C5CE00073D
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CrystEngComm, 2015,17, 2996-3004

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    Energetic and topological insights into the supramolecular structure of dicationic ionic liquids

    C. P. Frizzo, C. R. Bender, A. Z. Tier, I. M. Gindri, P. R. S. Salbego, A. R. Meyer and M. A. P. Martins, CrystEngComm, 2015, 17, 2996
    DOI: 10.1039/C5CE00073D

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