engleski

Correlation between strain energies of proper fullerenes and their topological invariants. Part 2. Fullerenes with isolated pentagons

By selecting 5 or 6 parameters from the 14 possible topological parameters referring to the disposition of the 5- and 6-membered rings around each edge in a proper fullerene with isolated pentagons, it is possible to obtain good correlations with calculated (MM+) energies of fullerenes. The correlations were tested on all isomers of IPR fullerenes with 94 to 100 carbon atoms, and standard deviations around 2.5 kcal/mol were obtained.

fullerenes ; QSPR ; IPR

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