Advances in Mathematical Chemistry and Applications

Volume: 2

“Advances in Mathematical Chemistry and Applications, Volume 2” highlights the emerging discipline of mathematical chemistry, or, more precisely, discrete mathematical chemistry. This volume is ...
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Topological Efficiency Approach to Fullerene Stability - Case Study with C50

Pp. 3-23 (21)

Ante Graovac, Ali Reza Ashrafi and Ottorino Ori

Abstract

An innovative theoretical mechanism leading to the classification of the stability of fullerene isomers is presented. This approach is based on the action of suitable topological potentials impacting on molecular stability, namely topological compactness and topological sphericality indexes, providing a fast and general ranking algorithm. Present results point out that electronic properties of sp2 carbon systems are deeply rooted in the topology of their atomic network.

Keywords:

C50 fullerene, chemical distance, chemical graph, DFT, energy ranking algorithm, fullerene stability, graph invariants, long-range connectivity effects, minimal vertices, schlegel graphs, sp2 carbon systems, topological compactness, topological efficiency index, topological modeling, topological potential, topological sphericality, wiener index, wiener-weights, π-electron energy.

Affiliation:

Actinium Chemical Research, Via Casilina 1626/A, 00133 Rome, Italy.