A computational foray into the formation and reactivity of metallabenzenes

Mark A. Iron, André C B Lucassen, Hagai Cohen, Milko van der Boom, Jan M L Martin

Research output: Contribution to journalArticle

119 Citations (Scopus)

Abstract

Various metallabenzene complexes, analogues of benzene where one CH unit has been replaced by an organometallic fragment, have been reported in the literature.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
Volume126
Issue number37
DOIs
Publication statusPublished - Sep 22 2004

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Osmium
Iridium
Photoelectron Spectroscopy
Organometallics
Benzene
Platinum
Transition metals
X ray photoelectron spectroscopy
Metals

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

A computational foray into the formation and reactivity of metallabenzenes. / Iron, Mark A.; Lucassen, André C B; Cohen, Hagai; van der Boom, Milko; Martin, Jan M L.

In: Journal of the American Chemical Society, Vol. 126, No. 37, 22.09.2004, p. 11699-11710.

Research output: Contribution to journalArticle

Iron, Mark A. ; Lucassen, André C B ; Cohen, Hagai ; van der Boom, Milko ; Martin, Jan M L. / A computational foray into the formation and reactivity of metallabenzenes. In: Journal of the American Chemical Society. 2004 ; Vol. 126, No. 37. pp. 11699-11710.
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