Metallabenzene versus Cp Complex Formation

A DFT Investigation

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

Research output: Contribution to journalArticle

65 Citations (Scopus)

Abstract

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
Volume125
Issue number43
DOIs
Publication statusPublished - Oct 29 2003

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Density functional theory
carbene

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Metallabenzene versus Cp Complex Formation : A DFT Investigation. / Iron, Mark A.; Martin, Jan M L; van der Boom, Milko.

In: Journal of the American Chemical Society, Vol. 125, No. 43, 29.10.2003, p. 13020-13021.

Research output: Contribution to journalArticle

Iron, Mark A. ; Martin, Jan M L ; van der Boom, Milko. / Metallabenzene versus Cp Complex Formation : A DFT Investigation. In: Journal of the American Chemical Society. 2003 ; Vol. 125, No. 43. pp. 13020-13021.
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