Partition of the Reactive Species of the Suzuki–Miyaura Reaction between Aqueous and Micellar Environments
Anna Ranaudo, Claudio Greco, Giorgio Moro, Anita Zucchi, Sara Mattiello, Luca Beverina, Ugo Cosentino
Abstract
-octanol/water partition free energies calculated from the MD and Free Energy Perturbation (FEP) method with those obtained from the quantum-mechanical SMD method. The potential of mean force for the transfer process between water and the micellar phase of the different species has been calculated by the MD simulations and the Umbrella Sampling (US) method. The overall picture that emerges from these results confirms that the molecular species involved in this reaction prefers the micellar environment and concentrates in different but close zones of the micelle. This supports the experimental evidence that the use of suitable surfactant agents promotes reactivity, allowing micelles to behave as nanoreactors in which reactive species are solubilized and enhance their local concentration.