Electronic Effects of Bidentate P,N-Ligands on the Elementary Steps of Au(I)/Au(III) Reactions Relevant to Cross-Coupling Chemistry

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Abstract
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.
Funding Information
  • Division of Chemistry (CHE-2003946, CHE-2153972, CHE-2404202)
  • University of California, Los Angeles
  • National Institute of General Medical Sciences (R35GM124746)

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