Ionic liquids through the looking glass: theory mirrors experiment and provides further insight into aromatic substitution processes.
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-pi interaction appears to contribute to strong ordering within the starting material complex that accounts for the relative differences in the S(N)Ar k.
Jones
Shon Glyn
SG
School of Chemistry, University of Wales Bangor, Bangor, Gwynedd, UK LL57 2UW.
Yau
Hon Man
HM
Davies
Erika
E
Hook
James M
JM
Youngs
Tristan G A
TG
Harper
Jason B
JB
Croft
Anna K
AK