Density functional calculations have been performed on (PH3)(2)M(eta(2)-C-60) (M = Ni, Pd, Pt) complexes. The optimized geometries have been found in good agreement with the X-ray experimental data. The electronic structure has been analyzed in terms of the Chatt-Dewar-Duncanson model, and the contribution from pi back-donation was found to dominate over that from a donation for all three complexes. Reliable values for the metal fullerene bond dissociation energies have been calculated and found higher than the corresponding metal ethylene complexes, but lower than metal tetrafluoro- and tetracyanoethylene complexes.
A density functional study of C-60 transition metal complexes
RE, Nazzareno;
2000-01-01
Abstract
Density functional calculations have been performed on (PH3)(2)M(eta(2)-C-60) (M = Ni, Pd, Pt) complexes. The optimized geometries have been found in good agreement with the X-ray experimental data. The electronic structure has been analyzed in terms of the Chatt-Dewar-Duncanson model, and the contribution from pi back-donation was found to dominate over that from a donation for all three complexes. Reliable values for the metal fullerene bond dissociation energies have been calculated and found higher than the corresponding metal ethylene complexes, but lower than metal tetrafluoro- and tetracyanoethylene complexes.File in questo prodotto:
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