Computation of the Face Index of Certain Polycyclic Aromatic Hydrocarbons

The face index is a topological descriptor that sheds light on the molecular makeup of polycyclic aromatic hydrocarbons (PAHs), which is important because of their potential health effects and environmental persistence. We determine mathematical expressions for these compounds’ face indices by examining their graphical representations, emphasizing the connections between their structural characteristics and chemical characteristics. Our results open the door for additional study in the fields of theoretical and applied chemistry by providing a better understanding of how the molecular structure affects PAH behavior. This work not only improves the characterization of intricate PAH structures but also lays the groundwork for further research into the toxicological and environmental effects of these compounds. We obtain analytical expressions for the faces of supercoronene, cove-type coronene, and triangle-shaped discotic graphene.