Corannulene derivatives as models for calculations of fullerene derivatives

Hypothetical derivatives of corannulene C₂₀H₁₀ (Cor), namely, CorX₅ ^• radicals, CorX₅ ⁻ anions (X=H, Cl, or Br), and their η⁵-π-complexes with SiCp, were calculated by the MNDO/PM3 method. The possibilities of using the results of these calculations for modeling the electronic structure and geometry of fragments of the analogous complexes of the fullerene derivatives C₆₀X₅ are discussed. Calculations of C₆₀X₅ ^• radicals and C₆₀X₅ ⁻ anions were also carried out. In all the compounds under study, the X atoms are attached to carbon atoms in α positions with respect to the same five-membered ring. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 7, pp. 1268–1272, July, 1997.