Structure, Spectroscopy and Photochemistry of the [M(η5-C5H5)(CO)2]2 Complexes (M=Fe, Ru)

  • Maria Jaworska
  • Wojciech Macyk
  • Zofia StasickaEmail author
Part of the Structure and Bonding book series (STRUCTURE, volume 106)


The structures of all possible isomeric forms of the [M(η5-C5H5)(CO)2]2 complexes (M=Fe, Ru) are calculated with the use of the DFT method. The results indicate that both dimers can occur in three stable forms: bridged trans and cis and non-bridged trans. Contrary to the previous reports, the cis non-bridged form turns out to be an unstable transition state. Instead, an additional stable structure, a gauche non-bridged one, is found but only in the case of the Ru compound. Without any outer-sphere interaction the trans-bridged form is of the lowest energy for both dimers. The results are compared with the experimental data. Strong impact of the medium on the stability of the individual structures in solution is emphasized. The electronic spectra of all stable forms, calculated using TDDFT method, reproduce well spectral properties of both complexes. Moreover, they are useful in interpreting the medium effect and photochemical behaviour. The photoreactivity is briefly reviewed pointing at analogies and differences between the Fe and Ru complexes.

Cyclopentadienyl metal carbonyl compounds DFT calculation Structure Electronic spectrum Photochemistry 


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Copyright information

© Springer-Verlag Berlin Heidelberg 2004

Authors and Affiliations

  • Maria Jaworska
    • 1
  • Wojciech Macyk
    • 2
  • Zofia Stasicka
    • 3
    Email author
  1. 1.Department of Theoretical ChemistrySilesian UniversityKatowice
  2. 2.Institute of Inorganic ChemistryUniversity of Erlangen-NürnbergErlangen
  3. 3.Faculty of ChemistryJagiellonian UniversityKraków

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