Portal de Periódicos da CAPES

Structures and stabilities of hydrofullerenes. Completion of a tetrahedral fused quadruple crown structure and a double crown structure at C60H36

1994; Elsevier BV; Volume: 304; Issue: 3 Linguagem: Inglês

10.1016/0166-1280(94)80015-4

1872-7999

Brian W. Clare, David L. Kepert,

Advanced Chemical Physics Studies

The calculation of the stabilities of different isomers of C60Hn has been extended from n = 24 to n = 36. The stepwise addition of pairs of hydrogen atoms to C60H24, which contains a C18H18 crown as the dominant structural feature, forms a fused double crown structure at C60H32 and a fused quadruple crown structure of tetrahedral T symmetry at C60H36. Another isomer of C60H36, consisting of two independent crowns, is slightly more stable than the fused quadruple crown structure. Further hydrogenation is relatively unfavourable. The centres of the crowns contain C6 rings in which the bonding is unusually delocalised.