Double bond indices and their application: QSAR of polycyclic aromatic hydrocarbons

Abstract

Topological Indices (TIs) are quantitative measures derived from molecular geometry and are utilized to predict physicochemical properties. Although more than 3000 TIs have been documented in the published literature, only a limited number of TIs have been effectively employed owing to certain limitations. A significant drawback is the higher degeneracy resulting from the lower discriminative power. TIs utilize simple graphs in which atoms and bonds are conceptualized as the vertices and edges of mathematical graphs. As multiple edges are not supported in these graphs, double and triple bonds are considered single. Consequently, the molecular structure undergoes alterations during the conversion process, which ultimately affects the discriminative power. In this investigation, indices for double-bond incorporation were formulated to preserve structural integrity. This study addresses, demonstrates, and verifies a set of double-bonded indices. The indices demonstrated promising results, exhibiting enhanced discriminative power when validated for polycyclic aromatic hydrocarbons using regression analysis. These indices and their potential applications will significantly contribute to QSAR/QSPR studies.