Topological information entropy and spectral energy analysis in aminal-linked covalent organic frameworks
Abstract The development of novel topologies in covalent organic frameworks (COFs) enhances reticular chemistry and materials science, offering a systematic approach to constructing COFs and uncovering intricate relationships between their structures and properties. The inclusion of aminal derived l...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-06-01
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| Series: | Scientific Reports |
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| Online Access: | https://doi.org/10.1038/s41598-025-01210-z |
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| author | Xiujun Zhang Micheal Arockiaraj Aravindan Maaran C. I. Arokiya Doss |
| author_facet | Xiujun Zhang Micheal Arockiaraj Aravindan Maaran C. I. Arokiya Doss |
| author_sort | Xiujun Zhang |
| collection | DOAJ |
| description | Abstract The development of novel topologies in covalent organic frameworks (COFs) enhances reticular chemistry and materials science, offering a systematic approach to constructing COFs and uncovering intricate relationships between their structures and properties. The inclusion of aminal derived linkages enables COFs with greater structural diversity and exceptional functionalities. This study examines the graph-structural properties of aminal-linked COFs using entropy information and hybrid topological descriptors, determining their topological complexity. Additionally, we employ these descriptors as the basis for robust statistical regression models, facilitating the generation of graph energies for these frameworks and the analysis of HOMO–LUMO gaps. |
| format | Article |
| id | doaj-art-47f779be2e8148a98fcd02ead50ee751 |
| institution | OA Journals |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-47f779be2e8148a98fcd02ead50ee7512025-08-20T02:05:40ZengNature PortfolioScientific Reports2045-23222025-06-0115111610.1038/s41598-025-01210-zTopological information entropy and spectral energy analysis in aminal-linked covalent organic frameworksXiujun Zhang0Micheal Arockiaraj1Aravindan Maaran2C. I. Arokiya Doss3School of Artificial Intelligence, Chengdu PolytechnicDepartment of Mathematics, Loyola CollegeDepartment of Mathematics, Loyola College, University of MadrasDepartment of Mathematics, Loyola College, University of MadrasAbstract The development of novel topologies in covalent organic frameworks (COFs) enhances reticular chemistry and materials science, offering a systematic approach to constructing COFs and uncovering intricate relationships between their structures and properties. The inclusion of aminal derived linkages enables COFs with greater structural diversity and exceptional functionalities. This study examines the graph-structural properties of aminal-linked COFs using entropy information and hybrid topological descriptors, determining their topological complexity. Additionally, we employ these descriptors as the basis for robust statistical regression models, facilitating the generation of graph energies for these frameworks and the analysis of HOMO–LUMO gaps.https://doi.org/10.1038/s41598-025-01210-zCovalent organic frameworksTopological descriptorsEntropyGraph energyHOMO–LUMO gaps |
| spellingShingle | Xiujun Zhang Micheal Arockiaraj Aravindan Maaran C. I. Arokiya Doss Topological information entropy and spectral energy analysis in aminal-linked covalent organic frameworks Scientific Reports Covalent organic frameworks Topological descriptors Entropy Graph energy HOMO–LUMO gaps |
| title | Topological information entropy and spectral energy analysis in aminal-linked covalent organic frameworks |
| title_full | Topological information entropy and spectral energy analysis in aminal-linked covalent organic frameworks |
| title_fullStr | Topological information entropy and spectral energy analysis in aminal-linked covalent organic frameworks |
| title_full_unstemmed | Topological information entropy and spectral energy analysis in aminal-linked covalent organic frameworks |
| title_short | Topological information entropy and spectral energy analysis in aminal-linked covalent organic frameworks |
| title_sort | topological information entropy and spectral energy analysis in aminal linked covalent organic frameworks |
| topic | Covalent organic frameworks Topological descriptors Entropy Graph energy HOMO–LUMO gaps |
| url | https://doi.org/10.1038/s41598-025-01210-z |
| work_keys_str_mv | AT xiujunzhang topologicalinformationentropyandspectralenergyanalysisinaminallinkedcovalentorganicframeworks AT michealarockiaraj topologicalinformationentropyandspectralenergyanalysisinaminallinkedcovalentorganicframeworks AT aravindanmaaran topologicalinformationentropyandspectralenergyanalysisinaminallinkedcovalentorganicframeworks AT ciarokiyadoss topologicalinformationentropyandspectralenergyanalysisinaminallinkedcovalentorganicframeworks |