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The Estrada Index and Fullerene Isomerism

Estrada Index (EE) defined as the sum of exponentials of eigenvalues of the adjacency matrix of molecular graph is calculated for sets of general cubic polyhedra and for general and isolated-pentagon fullerenes. Amongst small cubic polyhedra, the "near-fullerenes" and fullerenes minimize EE. Amonst fullerenes, the isolated-pentagon fullerenes minimize EE. The preference for fullerenes over non-fullerenes is significant, but the relative variation of EE with fullerene isomers is tiny (parts per million for general fullerenes, parts per billion for isolated-pentagon fullerenes) and is essentially tracking the number of pentagon adjacencies and hence overall stability.

fullerenes ; fullerene isomers ; Estrada index (EE) ; discriminative properties of EE

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