Degree-Based Entropy for a Non-Kekulean Benzenoid Graph

Md. Ashraful Alam, Muhammad Usman Ghani, Muhammad Kamran, Muhammad Shazib Hameed, Riaz Hussain Khan, A. Q. Baig and Hassan Raza

Journal of Mathematics, 2022, vol. 2022, 1-12

Abstract: Tessellations of kekulenes and cycloarenes have a lot of potential as nanomolecular belts for trapping and transporting heavy metal ions and chloride ions because they have the best electronic properties and pore sizes. The aromaticity, superaromaticity, chirality, and novel electrical and magnetic properties of a class of cycloarenes known as kekulenes have been the subject of several experimental and theoretical studies. Through topological computations of superaromatic structures with pores, we investigate the entropies and topological characterization of different tessellations of kekulenes. Using topological indices, the biological activity of the underlying structure is linked to its physical properties in (QSPR/QSAR) research. There is a wide range of topological indices accessible, including degree-based indices, which are used in this work. With the total π-electron energy, these indices have a lot of iteration. In addition, we use graph entropies to determine the structural information of a non-Kekulean benzenoid graph. In this article, we study the crystal structure of non-Kekulean benzenoid graph Kn and then calculate some entropies by using the degree-based topological indices. We also investigate the relationship between degree-based topological indices and degree-based entropies. This relationship is very helpful for chemist to study the physicochemical characterization of non-Kekulean benzenoid chemical. These numerical values correlate with structural facts and chemical reactivity, biological activities, and physical properties.

Date: 2022
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Persistent link: https://EconPapers.repec.org/RePEc:hin:jjmath:2288207

DOI: 10.1155/2022/2288207

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