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Charge distribution-driven organization in ionic liquids
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DOI：10.1016/j.cplett.2026.142774.png)
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Abstract
En 中文
Here we report a strategy to control ion assembly in Ionic Liquids (ILs) through the rational modulation of ion electrostatic distribution. To this end, the imidazolium core was systematically tri-substituted at the 2-, 4-, and 5positions with halogens, yielding [CnC1X3Im][OTf] salts. While ab initio calculations confirmed altered charge distributions, Molecular Dynamics simulations and crystallographic studies revealed the corresponding structural changes: increasing the substituent electronegativity drives anions from in-plane positions to stacked arrangements above and below the ring, with progressive relocation of residual in-plane contacts. These results establish electrostatic tuning as a design principle to modulate three-dimensional ion architectures in ILs.
Keywords:
Ionic liquids (ILs)
1-alkyl-3-methyl-2,4,5-bromo-imidazolium triflate ([C(n)C(1)Br(3)Im][OTf])
1-alkyl-3-methyl-2,4,5-chloro-imidazolium triflate ([C(n)C(1)Cl(3)Im][OTf])
Synthesis
Characterization
Simulation
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3.1
Papers:
1.0K
Citations:
4.6W
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