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| Natura: | Preprint |
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2024
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| Accesso online: | https://arxiv.org/abs/2405.18441 |
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| _version_ | 1866929365548269568 |
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| author | Nagesh, H. M. Siddiqui, Muhammad Kamran |
| author_facet | Nagesh, H. M. Siddiqui, Muhammad Kamran |
| contents | A numerical parameter, known as a topological index, is employed to represent the molecular structure of a compound by considering its graph-theoretical properties. In the study of quantitative structure-activity relationships (QSAR) and quantitative structure-property relationships (QSPR), topological indices are used to predict the physicochemical properties of chemical compounds. Graph entropies have evolved as information-theoretic tools to investigate the structural information of a molecular graph. In this study, we compute the Nirmala index, the first and second inverse Nirmala index of the complex structure of ruthenium bipyridine, with the help of its M-polynomial. Furthermore, entropy measures for the complex structure of ruthenium bipyridine are computed using Shannon's entropy model. The comparison between the Nirmala indices and their associated entropy measures is presented through numerical computation. The correlation between the Nirmala indices and associated entropy measurements is then examined using a regression model. Finally, it is shown that the structural characteristics and properties of the complex structure of ruthenium bipyridine will be predicted by Nirmala indices-based entropy measures rather than the Nirmala indices. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_18441 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | On Nirmala indices based entropy measures for the complex structure of ruthenium bipyridine Nagesh, H. M. Siddiqui, Muhammad Kamran Materials Science Chemical Physics A numerical parameter, known as a topological index, is employed to represent the molecular structure of a compound by considering its graph-theoretical properties. In the study of quantitative structure-activity relationships (QSAR) and quantitative structure-property relationships (QSPR), topological indices are used to predict the physicochemical properties of chemical compounds. Graph entropies have evolved as information-theoretic tools to investigate the structural information of a molecular graph. In this study, we compute the Nirmala index, the first and second inverse Nirmala index of the complex structure of ruthenium bipyridine, with the help of its M-polynomial. Furthermore, entropy measures for the complex structure of ruthenium bipyridine are computed using Shannon's entropy model. The comparison between the Nirmala indices and their associated entropy measures is presented through numerical computation. The correlation between the Nirmala indices and associated entropy measurements is then examined using a regression model. Finally, it is shown that the structural characteristics and properties of the complex structure of ruthenium bipyridine will be predicted by Nirmala indices-based entropy measures rather than the Nirmala indices. |
| title | On Nirmala indices based entropy measures for the complex structure of ruthenium bipyridine |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2405.18441 |