Nucleophilic addition with computations: From the Felkin-Anh rule to the Grignard reaction

The study of the Grignard reaction is part of our long-standing interest in the study of nucleophilic addition. Many years ago, calculations could be performed using very simplified models of the reagents. These very simplified models of the chemical systems were successful in providing qualitative insights for many reactions. Today, it is possible to model reactions while using realistic representations of the chemical species and methods that represent properly the thermodynamics and kinetics of complex systems. Thus, we have looked at the Grignard reaction in an attempt to provide insight into this reaction, which has remained elusive despite extensive studies since its discovery in 1900. We will present the arguments that lead us to believe that the Grignard reaction can occur via numerous parallel pathways. We now pursue this topic by trying to understand the role of additives such as LiCl.

Speaker: Odile Eisenstein, University of Montpellier

Room: 9