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 |
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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 |
ASJC Scopus subject areas
- Catalysis
- Chemistry(all)
- Biochemistry
- Colloid and Surface Chemistry