A density functional study of C-60 transition metal complexes

Citation
F. Nunzi et al., A density functional study of C-60 transition metal complexes, ORGANOMETAL, 19(9), 2000, pp. 1628-1634
Citations number
44
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
ORGANOMETALLICS
ISSN journal
0276-7333 → ACNP
Volume
19
Issue
9
Year of publication
2000
Pages
1628 - 1634
Database
ISI
SICI code
0276-7333(20000501)19:9<1628:ADFSOC>2.0.ZU;2-4
Abstract
Density functional calculations have been performed on (PH3)(2)M(eta(2)-C-6 0) (M = Ni, Pd, Pt) complexes. The optimized geometries have been found in good agreement with the X-ray experimental data. The electronic structure h as been analyzed in terms of the Chatt-Dewar-Duncanson model, and the contr ibution from pi back-donation was found to dominate over that from a donati on for all three complexes. Reliable values for the metal fullerene bond di ssociation energies have been calculated and found higher than the correspo nding metal ethylene complexes, but lower than metal tetrafluoro- and tetra cyanoethylene complexes.