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Keywords:

  • DFT calculations;
  • metallacycles;
  • metallocenes;
  • nitrile–nitrile coupling
Thumbnail image of graphical abstract

The C[BOND]C coupling of aryl nitriles at Group 4 metallocenes leads to unusual ring-strained 1-metalla-2,5-diaza-cyclopenta-2,4-dienes. The structural, energetic, and chemical properties of these complexes are described. The reactions of these compounds towards CH3CN, H2, CO2, and HCl usually lead to the release of one nitrile and its replacement by different co-substrates.