Abstract
The use of computational methods based on electronic structure theory and statistical mechanics to study reaction mechanisms and kinetics in homogeneous catalysis, especially organometallic catalysis and organocatalysis , is reviewed. The chapter focuses mostly on examples from the authors’ own group, published over the last two decades, and discusses progress and remaining challenges. It is argued that while it plays a valuable role in mechanistic studies, computation is not yet able to replace experimental studies.
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Harvey, J.N. (2019). Mechanism and Kinetics in Homogeneous Catalysis: A Computational Viewpoint. In: Broclawik, E., Borowski, T., Radoń, M. (eds) Transition Metals in Coordination Environments. Challenges and Advances in Computational Chemistry and Physics, vol 29. Springer, Cham. https://doi.org/10.1007/978-3-030-11714-6_10
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DOI: https://doi.org/10.1007/978-3-030-11714-6_10
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