Modeling of Chemical Reactions in Micelle: Water-Mediated Keto-Enol Interconversion As a Case Study

The effect of a zwitterionic micelle environment on the efficiency of the ketoenol interconversion of 2-phenylacetylthiophene has been investigated by means of a joint application of experimental and theoretical/computational approaches. Results have revealed a reduction of the reaction rate constant if compared with bulk water essentially because of the different solvation conditions experienced by the reactant species, including water molecules, in the micelle environment.
The slight inhibiting effect due to the application of a static electric field has also been theoretically investigated and presented.