ORIGINAL RESEARCH article
Front. Chem.
Sec. Theoretical and Computational Chemistry
Volume 13 - 2025 | doi: 10.3389/fchem.2025.1677841
On Computation of Information Entropy Measures for Certain Fractal Molecular Architectures
Provisionally accepted
- 1KGiSL Institute of Technology, Coimbatore, India
- 2Vellore Institute of Technology, Vellore, India
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Abstract Fractal molecular structures constitute a distinct category of systems characterized by self-similarity and hierarchical growth patterns, which can be effectively examined by graph-theoretical methods. This manuscript introduces a refined adaptation of Shannon's entropy calculation method by evaluating the degree-based topological indices for fractal molecular structures, specifically Kekulene (KEn) and Terpyridine Complex Sierpinski Triangle (SEn) systems, and examines their physicochemical implications. Builds upon previously reported hydrogen-bonded fractal architec-tures, we have generated graphical representations of these fractal molecular structures in the form of a Kekulene ring and a Sierpinski triangular system. Subsequent computational analysis enabled the determination of entropy values for degree-based topological descriptors. These cal-culations provide valuable insights into the structural complexity and molecular properties of the fractal systems, offering potential applications in Quantitative Structure-Property Relationship and Quantitative Structure-Activity Relationship analyses for advanced material design and synthesis.
Keywords: Degree-based entropies, Topological indices, Kekulene, terpyridine complex, fractal molecular structures
Received: 01 Aug 2025; Accepted: 27 Aug 2025.
Copyright: © 2025 P, Santiago and K. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence: Roy Santiago, roy.santiago@vit.ac.in
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