A pyracylene model for the interaction of transition metals with fullerenes: a density functional study
- 10 January 2002
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in J. Chem. Soc., Dalton Trans.
- No. 3,p. 399-404
- https://doi.org/10.1039/b101145f
Abstract
Pyracylene, a polynuclear aromatic hydrocarbon which is made up of two benzene and two cyclopentadienyl rings, has been employed as a model to study the interaction of transition metal complexes with fullerenes. To reproduce adequately the geometric and electronic structure of fullerene with a pyracylene model, we had to impose suitable geometric constraints forcing the pyramidalisation angle on the two central carbon atoms to assume a value similar to that observed in C60. Density functional calculations were then performed on (PH3)2M(C14H8) (M = Ni, Pd, Pt) molecules. The results have been analysed in terms of the Chatt–Dewar–Duncanson model and show that the constrained pyracylene is a fairly good model to study the interaction of transition metals with fullerene: geometries are reproduced within 0.02 Å and the bond dissociation energies are slightly underestimated by only 10–40 kJ mol−1.Keywords
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