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Yi Zeng, Hao Feng, Yaoming Xie, R. Bruce King and Henry F. Schaefer III Metallametallocenes: Sandwich Compounds of the First-Row Transition Metals (M, M′ = Fe, Co, Ni) Containing a Metallacyclopentadiene Ring European Journal of Inorganic Chemistry 2013

Version of Record online: 18 FEB 2013 | DOI: 10.1002/ejic.201201242

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The lowest-energy structures for CpM(C4H4M)Cp (M = Fe, Co, or Ni) are triplet-, singlet-, and triplet-spin-state structures, respectively, with formal metal–metal single bonds for the Fe and Co derivatives and no significant Ni···Ni interaction for the Ni derivative. The lowest-energy structures for the heterometallic derivatives CpM(C4H4M′)Cp (M, M′ = Fe, Co, or Ni) are always the lowest-spin-state structure with the electron-richest metal atom in the metallacyclic ring.

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