On the Energy of Benzenoid Hydrocarbons

Abstract

In chemistry, the energy of a graph is of interest since it can be used to approximate the total π-electron energy of molecules. The spectral moments of the edge adjacency matrix and adjacency matrix recently have been successfully employed in quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) studies of alkanes, alkyl halides, benzyl alcohols, cycloalkanes, and benzenoid hydrocarbons. Let G be a molecular graph and L(G) be a line graph, then the eigenvalues of G and L(G) are denoted by, and respectively. The energies A and L(G) are defined as and In this paper, we examined both energies with spectral moments of the edge adjacency matrix and adjacency matrix of benzenoid hydrocarbons. These theoretical conclusions provide practical guiding significance for pharmaceutical engineering, complex network and quantify the degree of folding of long organic molecules.