Electronic Structures and Energies of Fe2(CO)n (n=0–9)

Authors

  • Qiang Li,

    1. State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001 (China)
    Search for more papers by this author
  • Yan-Ni Li,

    1. State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001 (China)
    Search for more papers by this author
  • Tao Wang,

    1. Leibniz-Institut für Katalyse eV., Universität Rostock, Albert-Einstein-Strasse 29a, 18059, Rostock (Germany)
    Search for more papers by this author
  • Dr. Sheng-Guang Wang,

    1. State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001 (China)
    Search for more papers by this author
  • Chun-Fang Huo,

    1. State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001 (China)
    Search for more papers by this author
  • Dr. Yong-Wang Li,

    1. State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001 (China)
    Search for more papers by this author
  • Dr. Jianguo Wang,

    1. State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001 (China)
    Search for more papers by this author
  • Dr. Haijun Jiao

    Corresponding author
    1. State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001 (China)
    2. Leibniz-Institut für Katalyse eV., Universität Rostock, Albert-Einstein-Strasse 29a, 18059, Rostock (Germany)
    • State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001 (China)
    Search for more papers by this author

Abstract

original image

The most stable unsaturated Fe2(CO)n (n=1–8) complexes have terminal carbonyls. A stepwise CO coordination takes place first on one Fe center [Fe[BOND]Fe(CO)4] and then on the second one [(CO)4Fe[BOND]Fe(CO)4].

Ancillary