Topological Ranking of C₂₈Fullerenes Reactivity

Abstract

We derive topological indications about relative stability of C 28 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 13 C NMR resonance peaks and their relative intensities are derived. Our considerations are performed in both topological spaces, the dual and the direct one.

Fulleranes

“…This topological modeling will surely incur in many limitations but has the indubitable power of quickly generating good candidates, guiding isomers selection among thousands of possibilities; this fast enumeration is not practicable by other more refined techniques. A recent publication on C 28 isomers confirms the predictive power of Wiener index for to determine topologically independent sites of the Fullerene cages, predicting also a certain grade of carbon atoms chemical reactivity (Ori et al 2009). …”

Topological Efficiency of Fullerene

“…These orbits are: (A) [1,19,21,40], (B) [2,3,38,27,8,32,24,18,20,39,35,13], (C) [4,16,26,5,29,17,6,10,22,14,25,36,15,28,7,11,23,33,30,9,31,12,34, 37], (D) [1, 6, 2, 48, 15, 10, 5, 31, 53, 26, 49, 11, 7, 3, 40, 35, 44, 43, 20, 47, 52, 30, 14, 9, 4, 23, [181,197,191,187,221,184,200,186,196,215,225,229,193,218,199,228,195,…”

“…Ori and his co-workers [5][6][7][8][9] introduced an important parameter for evaluation of sphericality in fullerenes. To define, we assume that is a connected molecular graph and V…”

The Graovac–Pisanski index of zig-zag tubulenes and the generalized cut method

“…The topological efficiency was introduced in [6,18] as a tool for the classification of the stability of molecules. It was also pointed out that electronic properties of carbon systems are deeply connected to the topology of their graphs (see book [5], pp.…”