Abstract
Investigation of a sample of 5436 fullerene isomers indicates a relationship between Kekule structures and the molecular orbital theory of these trivalent cages. In leapfrog fullerenes (those constructed by omnicapping and dualising a fullerene parent), the edges of maximal Huckel π bond order define the Kekule structure with the maximum number of benzenoid hexagons (the Fries structure). For general fullerenes, the bond orders rarely correspond exactly to a Kekule structure: of 1812 C60 fullerene isomers, for example, only 23 have a Huckel Kekule structure.
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Schedule a callMore From: Journal of the Chemical Society, Perkin Transactions 2
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