Theoretica chimica acta

, Volume 71, Issue 6, pp 411–423 | Cite as

A CASSCF and CCI study of the formation of the Ni2(C2H4) complex

  • Per-Olof Widmark
  • Björn O. Roos


Complete active space SCF and contracted CI calculations have been performed on the potential surface of the Ni2-C2H4 complex in the singlet state. The ethene geometry and position relative to Ni2 was optimized while the Ni-Ni distance was kept fixed at 2.5 Å.

Four possible symmetric geometric arrangements were considered, yielding only an end on π-bonded structure as bound. This is a consequence of the charge buildup between the nickel atoms and charge depletion at the ends, coupled with electron mobility along the bond axis, in the nickel dimer.

The energy minimum corresponds to a C2H4 moiety distorted 21% towards a C2H6 geometry, with a bond energy o 24.6 kcal/mol at the CCI level and 28.1 kcal/mol with cluster corrections included. The binding is described by a donation backdonation mechanism. These results are discussed in connection with earlier work on Ni(C2H4) and Ni2(C2H4) and in connection with experimental work.

Key words

Organometallic bonding Ni-ethene complex Bond strength Structure CASSCF-CI 


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Copyright information

© Springer-Verlag 1987

Authors and Affiliations

  • Per-Olof Widmark
    • 1
  • Björn O. Roos
    • 1
  1. 1.Department of Theoretical ChemistryChemical CentreLundSweden

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