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.
School of Chemistry, University of Wales Bangor, Bangor, Gwynedd, UK LL57 2UW.
Shon Glyn
SG
Jones
Hon Man
HM
Yau
Erika
E
Davies
James M
JM
Hook
Tristan G A
TG
Youngs
Jason B
JB
Harper
Anna K
AK
Croft