Fullerenes C36n (n=0,2+,2−) and their B- and N-doped analogues

The small fullerenes, C36n (n=0,2+,2−) and their heteroanalogues (C30N6, C30B6, C24N12 and C24B12) have been investigated at the density functional B3LYP/6-31G* level of theory. The aromaticity of these systems was characterized systematically by using the computed nucleus independent chemical shifts values at the cage center and also at the center of individual rings. The hydrogenation product, C36H36, may be experimentally observable considering the calculated strain energy.