Topological Modeling of C60H36 Hydrides
In recent literature, different C60H36 isomers have been proposed to interpret NMR experimental findings; this chapter ranks those fulleranes in terms of relative molecular stability using topological invariants computed on their chemical graphs. Our topological modeling exploits in fact Wiener index contributions from individual molecular sites and measures total graph topological efficiency. Moreover, it gives correct numbers of NMR resonance peaks and relative intensities. Comparisons with previous ab-initio predictions are presented together with some interesting original C60H18 and C60H36 isomers. Th-symmetric molecule appears a valid candidate for C60H36 fullerane.
KeywordsEnthalpy Cage Hexagonal Fullerene Hydride
We wish to acknowledge ASI, the Italian Space Agency for the partial support of the present work under the contract n.I/015/07/0 (Studi di Esporazione del Sistema Solare).
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