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 | |
| Publication status | Published - Oct 29 2003 |
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ASJC Scopus subject areas
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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 journal › Article
}
TY - JOUR
T1 - Metallabenzene versus Cp Complex Formation
T2 - A DFT Investigation
AU - Iron, Mark A.
AU - Martin, Jan M L
AU - van der Boom, Milko
PY - 2003/10/29
Y1 - 2003/10/29
N2 - 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.
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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U2 - 10.1021/ja037983v
DO - 10.1021/ja037983v
M3 - Article
VL - 125
SP - 13020
EP - 13021
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 43
ER -