engleski

Topological resonance energy of fullerenes

A new algorithm for computation of a matching polynomial is outlined. It has been successfully applied for evaluation of the topological resonance energy (TRE) elf all fullerene isomers with up to, and including, 70 carbon atoms. The obtained results indicate a high correlation between TRE values and pi-electronic energies (E-pi), which was found to be a consequence of the invariance of the reference energy values far a given size of isomers. A similar high correlation was established between TRE and E-pi values normalized to a number of carbon atoms, thus extending over different sizes of fullerene isomers. These results show that the resonance energy does not bring any new insight into stabilities of different fullerene isomers which is not already achieved by consideration of E-pi.

topological resonance energy ; fullerenes

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