A computational foray into the formation and reactivity of metallabenzenes

Mark A. Iron, André C.B. Lucassen, Hagai Cohen, Milko E. Van Der Boom, Jan M.L. Martin

Research output: Contribution to journalArticlepeer-review

122 Citations (Scopus)


Various metallabenzene complexes, analogues of benzene where one CH unit has been replaced by an organometallic fragment, have been reported in the literature. A detailed theoretical investigation on the chemistry of these complexes is presented here. This includes an evaluation of their aromaticity, the mechanisms of formation of osmium, iridium, and platinum metallabenzene complexes, and one intriguing aspect of their chemistry, the formation of cyclopentadienyl (Cp) complexes. X-ray photoelectron spectroscopy (XPS) measurements on two osmabenzene examples are also presented. In addition, diffuse functions for use with the SDD and SDB-cc-pVDZ basis set-RECP combinations are presented for the transition metals.

Original languageEnglish
Pages (from-to)11699-11710
Number of pages12
JournalJournal of the American Chemical Society
Issue number37
Publication statusPublished - Sep 22 2004

ASJC Scopus subject areas

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

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