ORIGINAL RESEARCH article
Front. Chem.
Sec. Theoretical and Computational Chemistry
Entropy Comparison of Benzothiadiazole-Based Covalent-Organic Frameworks
Provisionally accepted
- Vellore Institute of Technology, Vellore, India
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Covalent Organic Frameworks (COFs) are popular photocatalysts that utilize solar energy to generate hydrogen peroxide and evolve hydrogen because of their intrinsic porosity, robust framework, and excellent structural regularity. Benzothiadiazole-based donor-acceptor type COFs, PC-NB and PC-NPB, having distinct π-bridges, influence electron transport and photocatalytic efficiency. Using degree-based topological indices and their entropy analysis, this study attempts to theoretically investigate the covalent organic frame-works PC-NB and PC-NPB to evaluate the structural complexity and stability. By offering an organized method for analyzing molecular graph features, edge partition facilitates the computation of topological indices. The calculated topological indices of the COFs are com-pared in detail and presented graphically. PC-NPB consistently shows higher values across nearly all degree-based topological indices, suggesting that it has a more connected structure. Additionally, lower entropy values in PC-NB indicate a higher degree of topological regularity and symmetry, which are traits frequently associated with enhanced rigidity, crystallinity, and thermodynamic stability.
Keywords: covalent organic framework, Molecular graph, Benzothiadiazole, Topologicalindices, entropy
Received: 12 Sep 2025; Accepted: 19 Nov 2025.
Copyright: © 2025 Kurian, S, B 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 S, roy.santiago@vit.ac.in
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