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Keywords:

  • ab initio calculations;
  • copper compounds;
  • cuprates;
  • electronic structure
Thumbnail image of graphical abstract

Where are the electrons in copper complexes with a formal CuIII oxidation state? Ab initio calculations suggest cuprate 1 to contain a d10 Cu1 metal atom and the average of one CFmath image and three CFmath image groups. Assignment of oxidation numbers based on consideration of the metal center alone can be misleading.