Topological study on degree based molecular descriptors of fullerene cages

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(6)h and C(30)D(5)h 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(3)6D(6h) and C30D5h. Understanding the topology of precursor fullerenes is undoubtedly aided by the results of our computations.

Automated summary

Fullerenes are carbon allotropes that form polyhedral cages. Their chemical properties can be studied using their graph structure. Molecular descriptors play a significant role in analyzing molecular structures and conducting further research on their physicochemical characteristics, replacing the need for laboratory experiments.