Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1232, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2021.130046
Keywords
Crystal structure; Ionic liquids; Hirshfeld surface analysis; Structure-property relationship; Theoretical calculations
Categories
Funding
- Ave Maria Department of Chemistry and Physics
- National Science Foundation [CHE 1530959, 1919785, 1625543]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1625543] Funding Source: National Science Foundation
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1919785] Funding Source: National Science Foundation
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A series of ionic compounds based on the dicationic vitamin B1 structure have been synthesized and characterized, with a focus on the thermal stability and solid-state structures of the salts. It was found that an ionic compound with a cyclical anion exhibited higher thermal stability and unique paired dimer interactions among cations. Computational studies were used to further analyze the distinct properties of the compounds.
A series of ionic compounds based on the dicationic vitamin B1 structure have been synthesized and characterized. A set of perfluoroalkyl-based anions, each with a distinct structure, were paired with the cations and the solid-state structures of the salts were analyzed via single-crystal X-ray diffraction. Phase transitions and thermal stability of the compounds were examined via dynamic scanning calorimetry and thermogravimetric analysis. It was found that the salt of the cyclical anion, 1,3-disulfonylhexafluoropropyleneimide [NCyF](-), exhibited higher thermal stability while displaying comparable phase transition temperatures as compared to the linear anionic congeners. The cations within the [NCyF](-) compound were found to interact as paired dimers, a form which is not observed in the other ionic species. Hirshfeld surface analyses supplemented with computational studies of the compounds is used to rationalize and evaluate the distinct properties of the compounds arising from changes in anion geometry. (C) 2021 Elsevier B.V. All rights reserved.
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