Predictive potential of distance-related spectral graphical descriptors for structure-property modeling of thermodynamic properties of polycyclic hydrocarbons with applications

Abstract

A distance-related spectral descriptor is a graphical index with defining structure built on eigenvalues of chemical matrices relying on distances in graphs. This paper explores the predictive ability of both existing and new distance-related spectral descriptors for estimating thermodynamic characteristics of polycyclic hydrocarbons (PHs). As a standard choice, the entropy and heat capacity are selected to represent thermodynamic properties. Furthermore, 30 initial members of PHs are considered as test molecules for this study. Three new molecular matrices have been proposed and our research demonstrates that distance-spectral graphical indices built by these novel matrices surpass in efficiency relative to famous distance-spectral indices. First, a novel computational method is put forwarded to evaluate distance-spectral indices of molecular graphs. The proposed methodology is utilized to compute both pre-existing and novel distance-related spectral descriptors, with an aim to assess their predictive efficacy using experimental data pertaining to two selected thermodynamic properties. Subsequently, we identify the five most promising distance-related spectral descriptors, comprising the degree-distance and Harary energies, the recently introduced second geometric-arithmetic energy along with its associated Estrada invariant, and 2$$\text {nd}$$ atom-bond connectivity (ABC) Estrada index. Notably, the 2$$\text {nd}$$ ABC Estrada index and Harary energy demonstrate correlation coefficients exceeding 0.95, while certain conventional spectral indices including the distance energy as well as its associated Estrada index, display comparatively lower performance levels. Moreover, we illustrate the practical implications of our findings on specific classes of one-hexagonal nanocones and carbon polyhex nanotubes. These outcomes hold potential for enhancing the theoretical determination of certain thermodynamic attributes of these nanostructures, offering improved accuracy and minimal margin of error.