Closed-shell carbon frameworks: Leapfrog fullerenes and decorated spheriphane hydrocarbons

Two geometrical constructions generate structures with closed pi shells from an arbitrary fullerene graph. In the first, closed-shell fullerenes are given by the leapfrog transformation. The starting fullerene is capped on every face and then dualized, producing a new cage of the same symmetry with...

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Bibliographic Details
Published in:Journal of chemical information and computer sciences 1994-03, Vol.34 (2), p.264-269
Main Authors: Fowler, Patrick W, Austin, Sarah J
Format: Article
Language:English
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Summary:Two geometrical constructions generate structures with closed pi shells from an arbitrary fullerene graph. In the first, closed-shell fullerenes are given by the leapfrog transformation. The starting fullerene is capped on every face and then dualized, producing a new cage of the same symmetry with three times as many atoms, isolated pentagons, and a guaranteed closed shell. Leapfrog fullerenes have n identical with 60 + 6k (k minus or plus 1) atoms, and together with the cylinder series (70 + 30k and 84 + 36k (all k)) they exhaust the known properly closed-shell fullerenes up to C sub(100). In the second, decoration of a fullerene skeleton replacing each vertex by a (1, 3, 5)-linked C sub(6)H sub(3) hexagon produces the spheriphane hydrocarbon series C sub(2m)H sub(m) where m is 60 + 6k (k minus or plus 1). Each molecule has a closed pi system, a fixed HOMO-LUMO gap, and a pi energy that is independent of the starting isomer.
ISSN:0095-2338
1520-5142
DOI:10.1021/ci00018a006