Thermodynamic stability in [36-D6h]fullerene

Heat of formation and strain energy in [36-D6h]fullerene are predicted at hybrid HF/DF (B3LYP) level by devising some isodesmic reaction. [36-D6h]fullerene is estimated to have a heat of formation comparable to that of [60-Ih]fullerene. Furthermore, hexahydrogenated [36-D6h]fullerene, C36H6, is stabilized excessively due to contribution from both the local strain energy around the edge of hexacene belt of C36 and the stabilization energy given by hydrogenation reactions. The latter energy per attached hydrogen remains unchanged throughout each hydrogenated stage, C36Hn (n=1–6), suggesting that n=6 is not a necessarily magic number in hydrogenation reaction.