Speaker: Marinella de Giovanetti
Title: The Grignard case reopened: investigating a new suspect
Abstract: Grignard reagents constitute one of the most prominent functionalisation tools in organic synthesis. Despite their widespread use, their chemistry remains to this day little understood. Difficulties arise from the concomitant existence in solution of a highly-dynamic variety of species of different nature and nuclearity, and whose experimental characterisation remains challenging. Furthermore, improved variants of the original Grignard reaction have been developed through the years, combining a Grignard reactant with additives. This culminated in the formulation of the Turbo-Grignard reagent, which combines a pure Grignard with LiCl. This allowed to achieve significant improvements of the reaction performance, at the same time further increasing the complexity of these systems. In light of these difficulties, computational modelling represents the natural solution to overcome such challenges. In this talk, I will present our recent advancements in the disentanglement of the chemistry of Grignard reagents using DFT-based Molecular Dynamics, and give a brief peek into the new possibilities offered by Machine Learning.