Ionic liquids through the looking glass: theory mirrors experiment and provides further insight into aromatic substitution processes

Literature Information

Publication Date 2009-12-18
DOI 10.1039/B919831H
Impact Factor 3.676
Authors

Shon Glyn Jones, Hon Man Yau, Erika Davies, James M. Hook, Tristan G. A. Youngs, Jason B. Harper, Anna K. Croft


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Abstract

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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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