The long road: a journey of depth and complexity in understanding Pd-catalysed cross-coupling chemistries

For over 25 years we have been on a crusade to decipher the mechanistic details of various Pd-catalysed reactions. In that time we (and other research teams) have determined that higher order Pdn clusters and nanoparticles play an active role in cross-coupling catalysis, particularly, alongside well-defined mononuclear Pd ligated systems. In this talk I will focus on the ubiquitous ligands, PPh3 and P(o-tolyl)3, demonstrating the roles they play in templating the formation of higher order Pdn species under cross-coupling conditions. I will further discuss how we are beginning to employ high throughput experimental data (many reaction outcomes) and data science tools in developing a better understanding of the mechanistic complexities underpinning Suzuki-Miyaura cross-coupling reactions and C-H bond functionalisation chemistries.