title: Modeling of chemical reactions in micelle: water-mediated keto-enol interconversion as a case study.
abstract: The effect of a zwitterionic micelle environment on the efficiency of the keto-enol 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.
authors.affiliation: Dipartimento di Ingegneria dell'Informazione, Elettronica e Telecomunicazioni, Universita' di Roma La Sapienza, Roma, Italia.
authors.forename: Paolo
authors.initials: P
authors.lastname: Marracino
authors.forename: Andrea
authors.initials: A
authors.lastname: Amadei
authors.forename: Francesca
authors.initials: F
authors.lastname: Apollonio
authors.forename: Guglielmo
authors.initials: G
authors.lastname: d'Inzeo
authors.forename: Micaela
authors.initials: M
authors.lastname: Liberti
authors.forename: Antonello
authors.initials: A
authors.lastname: di Crescenzo
authors.forename: Antonella
authors.initials: A
authors.lastname: Fontana
authors.forename: Romina
authors.initials: R
authors.lastname: Zappacosta
authors.forename: Massimiliano
authors.initials: M
authors.lastname: Aschi
mesh_terms: D002384:Catalysis; D007700:Kinetics; D008823:Micelles; D008962:Models, Theoretical; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D013816:Thermodynamics; D013876:Thiophenes / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
chemical_list: C562131:2-phenylacetylthiophene; D008823:Micelles; D013876:Thiophenes; D014867:Water