Corannulene derivatives as models for calculations of fullerene derivatives

Abstract

Hypothetical derivatives of corannulene C20[t10 (Cor), namely, CorX 5" radicals, CorX 5anions (X = H, C1, or Br), and their B~-n-complexes with SiCp, were calculated by the MN DO/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 C60X 5 are discussed. Calculations of C60X 5" radicals and C6eX 5-anions were also carried out. In all the compounds under study, the X atoms are attached to carbon atoms in c~ positions with respect to the same five-membered ring.

Sandwich complexes of Si, Ge, Sn, and Pb with cyclopentadienyl type derivatives of corannulene and fullerene C60: stability estimates and molecular and electronic structure prediction by the MNDO/PM3 method

“…2), was calculated earlier. 13 The results of these calculations are listed in Tables I and 2 (for cations) bonds, and charges on the atoms are listed in Table I. The geometric characteristics of the complexes studied and corresponding Wiberg indices (14,) are listed in Table 2.…”

Cyclopentadienyl type η5-π-complexes of C60 fullerene derivatives with indium and thallium: simulation of molecular and electronic structure by the MNDO/PM3 methodof C60 fullerene derivatives with indium and thallium: simulation of molecular and electronic structure by the MNDO/PM3 method

“…10). This procedure involves attachment of univalent functional R groups to the a-positions relative to one of the five-membered cycles of the molecules in question and can also be applied to corannulene whose carbon framework coincides with a representative fragment of the C60 fullerene (see Ref.…”