Metallabenzene versus Cp Complex Formation: A DFT Investigation

Mark A. Iron, Jan M.L. Martin, Milko E. Van der Boom

Research output: Contribution to journalArticlepeer-review

67 Citations (Scopus)


One common reaction that metallabenzene complexes undergo is the formation of cyclopentadienyl (Cp) complexes. Density functional theory (DFT) was used here to investigate the reaction mechanism. It was found that the reaction can proceed via a carbene migratory insertion class of C-C coupling. Cp complexes are found to be thermodynamically favored, except for the case of (C5H5Ir)(PH3)2Cl2 (1j) where the metallabenzene was favored. Isolation a rhodiabenzene of the type (C5H5Rh)(PH3)2Cl2 (1m) and a palladiabenzene, such as (C5H5Pd)Cp (1p), may be possible.

Original languageEnglish
Pages (from-to)13020-13021
Number of pages2
JournalJournal of the American Chemical Society
Issue number43
Publication statusPublished - Oct 29 2003

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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