Metallabenzene versus Cp Complex Formation: A DFT Investigation

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

doi:10.1021/ja037983v

Metallabenzene versus Cp Complex Formation: A DFT Investigation

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

Weizmann Institute of Science, Israel

Research output: Contribution to journal › Article › peer-review

67 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 language	English
Pages (from-to)	13020-13021
Number of pages	2
Journal	Journal of the American Chemical Society
Volume	125
Issue number	43
DOIs	https://doi.org/10.1021/ja037983v
Publication status	Published - Oct 29 2003

ASJC Scopus subject areas

Catalysis
Chemistry(all)
Biochemistry
Colloid and Surface Chemistry

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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.",

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AU - Iron, Mark A.

AU - Martin, Jan M.L.

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AB - 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.

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