Paper in perspective
In this perspective, we first provide a historical description of the discovery of the Grignard reaction, and the 100-year-old quest for the discovery of its mechanism. Then, we describe our recent contributions in the field, revealing how this textbook reaction is, in fact, a manifold of chemical transformations competing against each other, all in the same pot. Finally, we present how machine learning interacting potentials can today be the key to expand computational studies for even more complex processes, involving multiple metals, like Li or Zn, thus providing solid structural bases for the understanding and design of more effective reagents.
https://doi.org/10.1039/D5SC01078K
Funding
The Research Council of Norway; Hylleraas Centre (262695), FRIPRO (314009), FRIPRO YRT (344993).