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Open Access Publications from the University of California

Gold dipyrrin-bisphenolates: A combined experimental and DFT study of metal-ligand interactions

  • Author(s): Thomas, KE
  • Desbois, N
  • Conradie, J
  • Teat, SJ
  • Gros, CP
  • Ghosh, A
  • et al.

This journal is © The Royal Society of Chemistry. Given that noninnocent and metalloradical-type electronic structures are ubiquitous among dipyrrin-bisphenolate (DPP) complexes, we synthesized the gold(iii) derivatives as potentially innocent paradigms against which the properties of other metallo-DPP derivatives can be evaluated. Electronic absorption spectra, electrochemical studies, a single-crystal X-ray structure, and DFT calculations all suggest that the ground states of the new complexes indeed correspond to an innocent AuIII-DPP3-, paralleling a similar description noted for Au corroles. Interestingly, while DFT calculations indicate purely ligand-centered oxidations, reduction of AuDPP is predicted to occur across both the metal and the ligand.

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