Organometallic derivatives of fullerenes: a DFT study of (eta2-Cx)[Pt(PH3)2]n (x = 60, 70, 84; n = 1-6)

To determine the relationship among curvature, patch type, and reactivity of the C-C site, a series of density functional calculations were performed on several substituted fullerenes. 6:6] pyracylene-type sites are the most reactive sites in all analyzed cages: C(60), C(70), and C(84). The binding energy between the Pt(PH(3))(2) unit and fullerene is almost independent of the size of the cage and of the number of metals coordinated on the fullerene surface. Contrarily, curvature and type of carbon-carbon bond are determinant for the coordination strength. The use of relatively large basis sets is necessary to have consistent energies.