Journal
CHEMICAL SOCIETY REVIEWS
Volume 43, Issue 14, Pages 4940-4952Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cs60469a
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Funding
- OTKA [K101115]
- CSIR, India
- Spanish MINECO [CTQ2011-23336]
- Spanish MINECO (RES-BSC)
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We present here a review of the mechanistic studies of the Wacker process stressing the long controversy about the key reaction steps. We give an overview of the previous experimental and theoretical studies on the topic. Then we describe the importance of the most recent Ab Initio Molecular Dynamics (AIMD) calculations in modelling organometallic reactivity in water. As a prototypical example of homogeneous catalytic reactions, the Wacker process poses serious challenges to modelling. The adequate description of the multiple role of the water solvent is very difficult by using static quantum chemical approaches including cluster and continuum solvent models. In contrast, such reaction systems are suitable for AIMD, and by combining with rare event sampling techniques, the method provides reaction mechanisms and the corresponding free energy profiles. The review also highlights how AIMD has helped to obtain a novel understanding of the mechanism and kinetics of the Wacker process.
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