Topological Ranking of C₂₈ Fullerenes Reactivity

Abstract

We derive topological indications about relative stability of C₂₈ molecules. We compute the Wiener index for each molecular structure to determine topologically independent sites predicting a certain grade of reactivity of the fullerenic carbon atoms. Also, the number of ¹³C NMR resonance peaks and their relative intensities are derived. Our considerations are performed in both topological spaces, the dual and the direct one.

Keywords:

• C₂₈
• C₂₈H₄
• ¹³C NMR spectrum
• Fullerenes
• Topological Wiener index

ACKNOWLEDGMENTS

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).