Ionic liquids through the looking glass: theory mirrors experiment and provides further insight into aromatic substitution processes
Literature Information
Shon Glyn Jones, Hon Man Yau, Erika Davies, James M. Hook, Tristan G. A. Youngs, Jason B. Harper, Anna K. Croft
Aromatic substitution of 1-fluoro-2,4-dinitrobenzene has been shown to proceed more rapidly in an ionic liquid than in ethanol, primarily due to entropic, rather than enthalpic, effects. By using molecular dynamics simulations, an anion–π interaction appears to contribute to strong ordering within the starting material complex that accounts for the relative differences in the SNAr k.
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