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...

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Bibliographic Details
Published in:Molecular physics 2023-02, Vol.121 (4)
Main Authors: Augustine, Tony, Roy, S., Sahaya Vijay, J., Maria Thomas, Jain, Shanmugam, P.
Format: Article
Language:English
Subjects:
Allotropy
Cages
Chemical properties
Degree based topological indices
entrophy
Entropy
fullerene cage
Fullerenes
Graph theory
Graphical representations
Molecular structure
Numerical analysis
QSPR analysis
Structural analysis
Topology
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Summary: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 and 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 and . Understanding the topology of precursor fullerenes is undoubtedly aided by the results of our computations.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2023.2179858