Molecular topological characterization of three classes of polycyclic aromatic hydrocarbons

• Published in: Journal of molecular structure 2021-04, Vol.1229, p.129501, Article 129501
• Main Authors: Prabhu, S., Murugan, G., Arockiaraj, Micheal, Arulperumjothi, M., Manimozhi, V.
• Format: Article
• Language: English
• Subjects: Distance; Hexabenzocoronene; Molecular graph; Topological indices
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2020.129501

•Graph-theoretical study to analyze the physicochemical properties of hexabenzocoronene family.•An attempt to reduce routine laboratory work.•Applied convex edge partition technique for efficient computation.•Derived distance-based and bond additive topological indices. The molecular descriptor is the conclusive outcome of a numerical strategy that changes compound data encoded inside an emblematic portrayal of a particle into a helpful number. The structure-based examinations uncovered that there was a strong relationship between topological structures and their physical practices, synthetic characteristics, and natural features. Such an auxiliary descriptor has been utilized successfully for a superior comprehension of sub-atomic structures. In this current examination, the atomic portrayal of three significant classes of polycyclic aromatic hydrocarbons such as hexa-peri-hexabenzocoronene, hexa-cata-hexabenzocoronene, and dodeca-benzo-circumcoronene are taken in a non-experimental graph-theoretic strategy which produces the numerical structural quantities of considered compounds.