Enhanced Chemical Insights into Fullerene Structures via Modified Polynomials

Abstract

This work explores the complicated realm of fullerene structures by utilizing an innovative algebraic lens to unravel their chemical intricacies. We reveal a more profound comprehension of the structural subtleties of fullerenes by the computation of modified polynomials that are customized to their distinct geometric and electrical characteristics. In addition to enhancing the theoretical underpinnings, the interaction between algebraic characteristics and fullerene structures creates opportunities for real‐world applications in materials science and nanotechnology. Our results provide a novel viewpoint that bridges the gap between algebraic abstraction and chemical reality. They also open up new avenues for the manipulation and construction of materials based on fullerenes with customized features. Topological or numerical descriptors are used to associate important physicomolecular restrictions with important molecular structural features such as periodicity, melting and boiling points, and heat content for various 2 and 3D molecular preparation graphs or networking. The degree of an atom in a molecular network or molecular structure is utilized in this study to calculate the degree of atom‐based numerics. The modified polynomial technique is a more recent way of assessing molecular systems and geometries in chemoinformatics. It emphasizes the polynomial nature of molecular features and gives numerics in algebraic expression. Particularly in this context, we describe multiple cages topologically based on the fullerene molecular form as polynomials, and several algebraic properties, including the Randić number and the modified polynomials of the first and second Zagreb numbers, are measured. By applying algebraic methods, we computed topological descriptors such as the Randić number and Zagreb indices. Our qualitative analysis shows that these descriptors significantly improve the prediction of molecular behavior. For instance, the Randić index provided insights into the stability and reactivity of fullerene structures, while the Zagreb indices helped us understand their potential in electronic applications. Our results suggest that modified polynomials not only offer a refined perspective on fullerene structures but also enable the design of materials with tailored properties. This study highlights the potential for these algebraic tools to bridge the gap between theoretical models and practical applications in nanotechnology and materials science, paving the way for innovations in drug delivery, electronic devices, and catalysis.