HDR Degree Based Indices for Graphene

Résumé

Vertex degree-based HDR descriptors are numerical quantities that characterize molecular structures based on their vertex degrees. These HDR descriptors create the basis for theoretical chemists to explore and synthesize
new molecular compounds. Entropic measures and multiplicative TIs are types of HDR descriptors with a wide range of applications, including quantitative structural analysis of molecular structures and certain properties of chemical
structures. Poly-cyclic Aromatic Hydrocarbons (PAHs) have piqued the interest of theoretical chemists due to their distinctive electromagnetic and other properties like super aromaticity. Cycloarenes are a family of PAHs made up
of sequentially (circularly) fused benzene rings that can trap metal ions in their cavities.
The unique features of these kinds of compounds, as well as their ubiquitous availability, necessitate a systematic analysis to understand their nature as well as their intriguing properties. The focus of this research is to compute proper analytical expressions for dierent kinds of HDR indices for ve major chemical compounds. The calculated numerical values of these HDR indices are also computed and compared in the form of 3D graphical representations.