Correlation between the Estrada index and π‐electronic energies for benzenoid hydrocarbons with applications to boron nanotubes

Abstract In this article, we present an efficient computer‐based computational technique to compute the energy and Estrada index of graphs. It is shown that our computational method is more efficient and bears less computational and algorithmic complexity. We use our method to show the main result of this article, which asserts that the Estrada index correlates with the π‐electronic energies of lower benzenoid hydrocarbons with correlation coefficient 0.9993. This enhances the practical applicability of the Estrada index and warrants its further usage in quantitative structure activity relationships. We further apply our computational technique in computing the energy and Estrada index of two infinite families of boron triangular nanotubes. We perform simulation based on certain computer software packages to study the graph‐theoretic behavior of the obtained results. Our results help to correlate certain physicochemical properties of underlying chemical structures of these nanotubes.