UCLA

Oxidant-free Au(I)/Au(III)-catalyzed cross-coupling has been recently enabled by the use of bidentate P,N-ligands. To further develop these P,N-ligands, computational studies were performed to understand their effects on the oxidative addition of aryl iodide electrophiles with Au(I). Using this mechanistic understanding, six new electron-rich P,N-ligands were synthesized. The ligand exchange equilibrium and reductive elimination were then characterized by using a Au(III)-mediated S-arylation reaction. The results detailed herein provide new fundamental insights in Au(I)/Au(III) ligand design.