Entropy analysis of nickel(II) porphyrins network via curve fitting techniques
Abstract Nickel(II) porphyrins typically adopt a square planar coordination geometry, with the nickel atom located at the center of the porphyrin ring and the coordinating atoms arranged in a square plane. The additional atoms or groups coordinated to the nickel atom in nickel(II) porphyrins are cal...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2023-10-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-023-44000-1 |
| _version_ | 1797452797081288704 |
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| author | Muhammad Talha Farooq Thiradet Jiarasuksakun Pawaton Kaemawichanurat |
| author_facet | Muhammad Talha Farooq Thiradet Jiarasuksakun Pawaton Kaemawichanurat |
| author_sort | Muhammad Talha Farooq |
| collection | DOAJ |
| description | Abstract Nickel(II) porphyrins typically adopt a square planar coordination geometry, with the nickel atom located at the center of the porphyrin ring and the coordinating atoms arranged in a square plane. The additional atoms or groups coordinated to the nickel atom in nickel(II) porphyrins are called ligands. Porphyrins have been investigated as potential agents for imaging and treating cancer due to their ability to selectively bind to tumor cells and be used as sensors for a variety of analytes. Nickel(II) porphyrins are relatively stable compounds, with high thermal and chemical stability. They can be stored in a solid state or in solution without significant degradation. In this study, we compute several connectivity indices, such as general Randi’c, hyper Zagreb, and redefined Zagreb indices, based on the degrees of vertices of the chemical graph of nickel porphyrins. Then, we compute the entropy and heat of formation NiP production, among other physical parameters. Using MATLAB, we fit curves between various indices and the thermodynamic properties parameters, notably the heat of formation and entropy, using various linearity- and non-linearity-based approaches. The method’s effectiveness is evaluated using $$R^2$$ R 2 , the sum of squared errors, and root mean square error. We also provide visual representations of these indexes. These mathematical frameworks might offer a mechanism to investigate the thermodynamical characteristics of NiP’s chemical structure under various circumstances, which will help us understand the connection between system dimensions and these metrics. |
| first_indexed | 2024-03-09T15:13:52Z |
| format | Article |
| id | doaj.art-9adfc3ddcaa24092afe42b6c2ce4bf68 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-03-09T15:13:52Z |
| publishDate | 2023-10-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-9adfc3ddcaa24092afe42b6c2ce4bf682023-11-26T13:13:55ZengNature PortfolioScientific Reports2045-23222023-10-0113112310.1038/s41598-023-44000-1Entropy analysis of nickel(II) porphyrins network via curve fitting techniquesMuhammad Talha Farooq0Thiradet Jiarasuksakun1Pawaton Kaemawichanurat2Department of Mathematics, Faculty of Science, King Mongkut’s University of Technology ThonburiMathematics and Statistics with Applications (MaSA)Department of Mathematics, Faculty of Science, King Mongkut’s University of Technology ThonburiAbstract Nickel(II) porphyrins typically adopt a square planar coordination geometry, with the nickel atom located at the center of the porphyrin ring and the coordinating atoms arranged in a square plane. The additional atoms or groups coordinated to the nickel atom in nickel(II) porphyrins are called ligands. Porphyrins have been investigated as potential agents for imaging and treating cancer due to their ability to selectively bind to tumor cells and be used as sensors for a variety of analytes. Nickel(II) porphyrins are relatively stable compounds, with high thermal and chemical stability. They can be stored in a solid state or in solution without significant degradation. In this study, we compute several connectivity indices, such as general Randi’c, hyper Zagreb, and redefined Zagreb indices, based on the degrees of vertices of the chemical graph of nickel porphyrins. Then, we compute the entropy and heat of formation NiP production, among other physical parameters. Using MATLAB, we fit curves between various indices and the thermodynamic properties parameters, notably the heat of formation and entropy, using various linearity- and non-linearity-based approaches. The method’s effectiveness is evaluated using $$R^2$$ R 2 , the sum of squared errors, and root mean square error. We also provide visual representations of these indexes. These mathematical frameworks might offer a mechanism to investigate the thermodynamical characteristics of NiP’s chemical structure under various circumstances, which will help us understand the connection between system dimensions and these metrics.https://doi.org/10.1038/s41598-023-44000-1 |
| spellingShingle | Muhammad Talha Farooq Thiradet Jiarasuksakun Pawaton Kaemawichanurat Entropy analysis of nickel(II) porphyrins network via curve fitting techniques Scientific Reports |
| title | Entropy analysis of nickel(II) porphyrins network via curve fitting techniques |
| title_full | Entropy analysis of nickel(II) porphyrins network via curve fitting techniques |
| title_fullStr | Entropy analysis of nickel(II) porphyrins network via curve fitting techniques |
| title_full_unstemmed | Entropy analysis of nickel(II) porphyrins network via curve fitting techniques |
| title_short | Entropy analysis of nickel(II) porphyrins network via curve fitting techniques |
| title_sort | entropy analysis of nickel ii porphyrins network via curve fitting techniques |
| url | https://doi.org/10.1038/s41598-023-44000-1 |
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