CORANNULENE DERIVATIVES AS MODELS FOR CALCULATIONS OF FULLERENE DERIVATIVES

Hypothetical derivatives of corannulene C20H10 (COr), namely, CorX(5)( -) radicals, CorX(5)(-) anions (X = H, Cl, or Pr), and their eta(5)-pi -complexes with SiCp, were calculated by the MNDO/PM3 method. The poss ibilities of using the results of these calculations for modeling the electronic structure and geometry of fragments of the analogous comple xes of the fullerene derivatives C60X5 are discussed. Calculations of C60X5. radicals and C60X5- anions were also carried out. In all the co mpounds under study, the X atoms are attached to carbon atoms in cr po sitions with respect to the same five-membered ring.