Combining Experimental and Computational Studies to Understand and Predict Reactivities of Relevance to Homogeneous Catalysis |
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| Authors: | Dr. Althea S.‐K. Tsang Italo A. Sanhueza Prof. Dr. Franziska Schoenebeck |
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| Affiliation: | 1. Institute of Organic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen (Germany);2. Laboratory for Organic Chemistry, ETH Zürich, Vladimir‐Prelog‐Weg 3, 8093 Zürich (Switzerland) |
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| Abstract: | This article showcases three major uses of computational chemistry in reactivity studies: the application after, in combination with, and before experiment. Following a brief introduction of suitable computational tools, challenges and opportunities in the implementation of computational chemistry in reactivity studies are discussed, exemplified with selected case studies from our and other laboratories. |
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| Keywords: | computational chemistry design homogeneous catalysis reaction mechanisms synthesis |
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