Group for Research in Decision Analysis


Fullerene Isomers of C60: Kekule Counts Versus Stability

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A count of Kekulé structures for all 1812 distinct fullerene isomers of C60 shows that 20 isomers surpass the count of 12500 for icosahedral C60, and demonstrates the lack of correlation between molecular-orbital indices of stability and raw Kekulé counts for fullerenes. Analysis of Kekulé structures in terms of benzenoid, cyclopentenoid and cyclopentadienoid rings reveals the source of the stability of icosahedral C60 in a localised model to be the fact that uniquely amongst the 1812 structural isomers it has a Fries Kekulé structure where all hexagons contain 3 double bonds and all pentagons none.

, 64 pages