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

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• 作者：Paolo Marracino ; Andrea Amadei ; Francesca Apollonio ; Guglielmo d鈥橧nzeo ; Micaela Liberti ; Antonello di Crescenzo ; Antonella Fontana ; Romina Zappacosta ; Massimiliano Aschi
• 刊名：Journal of Physical Chemistry B
• 出版年：2011
• 出版时间：June 30, 2011
• 年：2011
• 卷：115
• 期：25
• 页码：8102-8111
• 全文大小：1045K
• 年卷期：v.115,no.25(June 30, 2011)
• ISSN：1520-5207

文摘

The effect of a zwitterionic micelle environment on the efficiency of the keto鈥揺nol 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.