Topological study on degree based molecular descriptors of fullerene cages

Abstract

Fullerenes are an allotrope of carbon that create polyhedral cages. Their bond structures match the sole pentagon and hexagonal-faced planar cubic graphs. Several chemical properties of fullerenes can be studied using its graph structure. Any graph that models a particular molecular structure can be given a topological index or molecular descriptor. Based on the molecular descriptor, it is easy to assess mathematical data and conduct further research on a molecule's physicochemical characteristics. It is a beneficial technique to replace time-consuming, expensive, and labour-intensive laboratory experiments. Molecular descriptors play a significant role in molecular structural analysis by investigating quantitative structure-activity relationships (QSARs) and quantitative structure-property relationships (QSPRs). In this study, some novel degree-based topological indices, multiplicative degree-based topological indices, and entropy versions for fullerene cages $C_{36}{D}_{6h}$ and $C_{30}{D}_{5h}$ have been computed and derived formula for them. Also, we have obtained the numerical computation and graphical representation of degree-based topological indices and entropy values of $C_{36}{D}_{6h}$ and $C_{30}{D}_{5h}$. Understanding the topology of precursor fullerenes is undoubtedly aided by the results of our computations.

GRAPHICAL ABSTRACT

Keywords:

• Degree based topological indices
• entrophy
• QSPR analysis
• fullerene cage

Disclosure statement

No potential conflict of interest was reported by the author(s).