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Hydrogenation from C60 to C60H60 has been studied by unrestricted broken spinsymmetry Hartree-Fock approach implemented in semiempirical codes based on AM1technique. The calculations were focused on sequential addition of hydrogenmolecules to the fullerene cage following the indication of the cage targetatoms by the highest atomic chemical susceptibility calculated at each step.The obtained results are analyzed from energetic, symmetry, and the compositionabundance viewpoints.

Stepwise Computational Synthesis of Fullerene C60 derivatives. 2.Hydrogenated Fullerenes from C60 to C60H60