Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexes.
basic_science · Level V
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- Record sourced from PubMed, PMID 17442751.
- Also identified by PMC identifier 1855367.
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Abstract
Metal-alkane binding energies have been calculated for [CpRe(CO)2](alkane) and [(CO)2M(C5H4)C[triple bond]C(C5H4)M(CO)2](alkane), where M = Re or Mn. Calculated binding energies were found to increase with the number of metal-alkane interaction sites. In all cases examined, the manganese-alkane binding energies were predicted to be significantly lower than those for the analogous rhenium-alkane complexes. The metal (Mn or Re)-alkane interaction was predicted to be primarily one of charge transfer, both from the alkane to the metal complex (70-80% of total charge transfer) and from the metal complex to the alkane (20-30% of the total charge transfer).
Medical subject headings
- Alkanes
- Models, Chemical
- Rhenium
- Transition Elements