Indium-containing heterofullerenes and their η5-π-complexes

The molecular and electronic structure of hypothetical metallofullerenes In₅C₅₅ (1a) and In₁₀C₆₀ (2a) were simulated by the MNDO/PM3 method. Formally, heterofullerene1a is obtained from the C₆₀ cluster by replacement of the carbon atoms at α-positions relative to one of the pentagons by In atoms, and cluster2a is obtained from the C₇₀ cluster by replacement of the carbon atoms framing the polar pentagons of this fullerene by In atoms. Along with clusters1a and2a, their η⁵-π-complexes ln(η⁵-1a (1b) and ln₂(2η⁵-2a) (2b) with one (1b) and two (2b) exohedral In atoms coordinated to the pentagons (pent ^*) isolated by In atoms were also studied. The energies of the In—pent ^* bonds in1b and2b are approximately equal to 104 kcal mol⁻¹. Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 5, pp. 880–883, May, 1998.