Linear model based on neighborhood ABS index for graph energy in benzenoid hydrocarbons and maximum index cactus graphs
Abstract The atom-bond-sum (ABS) connectivity index, developed by integrating the degree information from the atom-bond and sum connectivity indices, has attracted significant attention for its effectiveness in correlating thermodynamic properties of chemical structures. We study the ABS index by ca...
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| Language: | English |
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Nature Portfolio
2025-08-01
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| Series: | Scientific Reports |
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| Online Access: | https://doi.org/10.1038/s41598-025-06629-y |
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| author | Zheng-Qing Chu Mohammed Yasin H M. Suresh Micheal Arockiaraj |
| author_facet | Zheng-Qing Chu Mohammed Yasin H M. Suresh Micheal Arockiaraj |
| author_sort | Zheng-Qing Chu |
| collection | DOAJ |
| description | Abstract The atom-bond-sum (ABS) connectivity index, developed by integrating the degree information from the atom-bond and sum connectivity indices, has attracted significant attention for its effectiveness in correlating thermodynamic properties of chemical structures. We study the ABS index by capturing the neighborhood degree information of atoms and its relationship to the $$\pi$$ -electron energy in a dataset of alternant benzenoid hydrocarbons, revealing a strong correlation of 0.999. Moreover, graphs with the maximum index generally correspond to molecules with high stability or desired reactivity. Therefore, we aim to identify and describe the unique cactus graph that achieves the maximum neighborhood ABS index for a fixed number of cycles and pendent vertices, providing insights into structural features and highlighting the significance of the neighborhood ABS index in molecular chemistry. |
| format | Article |
| id | doaj-art-edb7cb9d0e3e4608b6e81ec26bfb4ba6 |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-edb7cb9d0e3e4608b6e81ec26bfb4ba62025-08-20T03:45:52ZengNature PortfolioScientific Reports2045-23222025-08-0115111410.1038/s41598-025-06629-yLinear model based on neighborhood ABS index for graph energy in benzenoid hydrocarbons and maximum index cactus graphsZheng-Qing Chu0Mohammed Yasin H1M. Suresh2Micheal Arockiaraj3General Education Department, Anhui Xinhua UniversityDepartment of Mathematics, College of Engineering and Technology, SRM Institute of Science and TechnologyDepartment of Mathematics, College of Engineering and Technology, SRM Institute of Science and TechnologyDepartment of Mathematics, Loyola CollegeAbstract The atom-bond-sum (ABS) connectivity index, developed by integrating the degree information from the atom-bond and sum connectivity indices, has attracted significant attention for its effectiveness in correlating thermodynamic properties of chemical structures. We study the ABS index by capturing the neighborhood degree information of atoms and its relationship to the $$\pi$$ -electron energy in a dataset of alternant benzenoid hydrocarbons, revealing a strong correlation of 0.999. Moreover, graphs with the maximum index generally correspond to molecules with high stability or desired reactivity. Therefore, we aim to identify and describe the unique cactus graph that achieves the maximum neighborhood ABS index for a fixed number of cycles and pendent vertices, providing insights into structural features and highlighting the significance of the neighborhood ABS index in molecular chemistry.https://doi.org/10.1038/s41598-025-06629-yAtom-bond connectivity indexSum connectivity indexGraph energyCactus graphs |
| spellingShingle | Zheng-Qing Chu Mohammed Yasin H M. Suresh Micheal Arockiaraj Linear model based on neighborhood ABS index for graph energy in benzenoid hydrocarbons and maximum index cactus graphs Scientific Reports Atom-bond connectivity index Sum connectivity index Graph energy Cactus graphs |
| title | Linear model based on neighborhood ABS index for graph energy in benzenoid hydrocarbons and maximum index cactus graphs |
| title_full | Linear model based on neighborhood ABS index for graph energy in benzenoid hydrocarbons and maximum index cactus graphs |
| title_fullStr | Linear model based on neighborhood ABS index for graph energy in benzenoid hydrocarbons and maximum index cactus graphs |
| title_full_unstemmed | Linear model based on neighborhood ABS index for graph energy in benzenoid hydrocarbons and maximum index cactus graphs |
| title_short | Linear model based on neighborhood ABS index for graph energy in benzenoid hydrocarbons and maximum index cactus graphs |
| title_sort | linear model based on neighborhood abs index for graph energy in benzenoid hydrocarbons and maximum index cactus graphs |
| topic | Atom-bond connectivity index Sum connectivity index Graph energy Cactus graphs |
| url | https://doi.org/10.1038/s41598-025-06629-y |
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