title: Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexes.
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).
authors: Laboratory of Computational Biology, Computational Biophysics Section, Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, MD 20892, USA.
authors: Erika A
authors: EA
authors: Cobar
authors: Rustam Z
authors: RZ
authors: Khaliullin
authors: Robert G
authors: RG
authors: Bergman
authors: Martin
authors: M
authors: Head-Gordon
mesh_terms: D000473:Alkanes / Q000737:chemistry*; D008956:Models, Chemical; D010084:Oxidation-Reduction; D012211:Rhenium / Q000737:chemistry*; D013816:Thermodynamics; D028561:Transition Elements / Q000737:chemistry*
chemical_list: D000473:Alkanes; D028561:Transition Elements; D012211:Rhenium