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Entropy analysis of nickel(II) porphyrins network via curve fitting techniques

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 ligan...

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Autores principales: Farooq, Muhammad Talha, Jiarasuksakun, Thiradet, Kaemawichanurat, Pawaton
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10570312/
https://www.ncbi.nlm.nih.gov/pubmed/37828093
http://dx.doi.org/10.1038/s41598-023-44000-1
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author Farooq, Muhammad Talha
Jiarasuksakun, Thiradet
Kaemawichanurat, Pawaton
author_facet Farooq, Muhammad Talha
Jiarasuksakun, Thiradet
Kaemawichanurat, Pawaton
author_sort Farooq, Muhammad Talha
collection PubMed
description 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 [Formula: see text] , 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.
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spelling pubmed-105703122023-10-14 Entropy analysis of nickel(II) porphyrins network via curve fitting techniques Farooq, Muhammad Talha Jiarasuksakun, Thiradet Kaemawichanurat, Pawaton Sci Rep Article 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 [Formula: see text] , 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. Nature Publishing Group UK 2023-10-12 /pmc/articles/PMC10570312/ /pubmed/37828093 http://dx.doi.org/10.1038/s41598-023-44000-1 Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Farooq, Muhammad Talha
Jiarasuksakun, Thiradet
Kaemawichanurat, Pawaton
Entropy analysis of nickel(II) porphyrins network via curve fitting techniques
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
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10570312/
https://www.ncbi.nlm.nih.gov/pubmed/37828093
http://dx.doi.org/10.1038/s41598-023-44000-1
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