New Paradigmatic Framework of Entropy Computing in Benzenoids Octahedral Structures
DOI:
https://doi.org/10.11113/mjfas.v22n3.5139Abstract
Network entropy is a potent quantitative approach to the analysis of the structural complexity of connected systems, derived out of information theory and has received significant interest in computer science, the biological sciences, and molecular chemistry because of its capacity to reflect high structural diversity and low symmetry. Topological indices give a graph entropy measurement which is also an efficient and systematic set of indices to study the structure of molecules and predict their behaviour. This work is a research on the K-Banhatti entropy of three benzenoid octahedral structures, i.e. BPOS, BDPOS, and BHPOS, and the purpose of this investigation is to use the data on the entropy to point out the structural features of these structures. Topological descriptors of molecular structures are an important part of the chemical graph theory and are widely used in cheminformatics, information technology, biological research, and other areas. There has also been a broad selection of topological indices designed to represent the behavior of molecules especially non-regular graphs where the irregularity measures are able to provide a better insight into the structural heterogeneity. Inevitably, we analyse a few indices of irregularity in order to describe the non-uniformity of benzenoid networks and aid quantitative structure-activity relationship (QSAR) analysis. A more detailed insight into structural organization of benzenoid octahedral structures is made possible through combined application of entropy measures and irregularity indices. Further, we compute the first and second kinds of modified Zagreb entropies for BPOS, BDPOS, and BHPOS structures. The findings reveal that the suggested descriptors are robust, informative and computationally efficient measures used in examining complex molecular networks and thus, serve in the development of entropy-based measures in chemical graph theory.
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Copyright (c) 2026 Ashfaq Ahmed Qummer, Muhammad Saqib, Mohamad Nazri Husin, Shahbaz Ali, Rahmawati Rahmawati
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