Predictive potential of spectrum‐based topological descriptors for measuring theπ‐electronic energy of benzenoid hydrocarbons with applications to boron triangular and boronα‐nanotubes

Abstract

In this paper, we determine the efficiency of all commonly occurring eigenvalues‐based topological descriptors for measuring theπ‐electronic energy of lower polycyclic aromatic hydrocarbons. Results show some favorable outcomes as the spectrum‐based descriptors such as the adjacency energy, the arithmetic‐geometric energy, the geometric‐arithmetic energy, and the adjacency Estrada index have the best correlation coefficients greater than 0.999 among all others. However, certain well‐known spectrum‐based descriptors such as the adjacency, Laplacian & signless Laplacian spectral radii, and the first & second Zagreb Estrada indices show considerably weak performance. Poor performances of the first & second Zagreb Estrada indices are, in general, unexpected. The arithmetic‐geometric and geometric‐arithmetic energies with correlation coefficients 0.99997 and 0.99996, respectively, are warranted for further use in quantitative structure activity/property relationship (QSAR/QSPR) models. Based on our comparative testing, we generate a priority list of the top five spectrum‐based topological descriptors for measuring theπ‐electronic energy. These best preforming descriptors are then studied for certain infinite families of boron triangular and boronα‐nanotubes. The results help in determining theπ‐electronic energy of these families of boron nanotubes.Combining our results with similar results studied in literature, we conclude that among all the classes of topological descriptors, spectrum‐based descriptors are the best in correlating theπ‐electronic energy.