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Computation of Entropy Measures for Metal-Organic Frameworks
Entropy is a thermodynamic function used in chemistry to determine the disorder and irregularities of molecules in a specific system or process. It does this by calculating the possible configurations for each molecule. It is applicable to numerous issues in biology, inorganic and organic chemistry,...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10302936/ https://www.ncbi.nlm.nih.gov/pubmed/37375281 http://dx.doi.org/10.3390/molecules28124726 |
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author | Imran, Muhammad Khan, Abdul Rauf Husin, Mohamad Nazri Tchier, Fairouz Ghani, Muhammad Usman Hussain, Shahid |
author_facet | Imran, Muhammad Khan, Abdul Rauf Husin, Mohamad Nazri Tchier, Fairouz Ghani, Muhammad Usman Hussain, Shahid |
author_sort | Imran, Muhammad |
collection | PubMed |
description | Entropy is a thermodynamic function used in chemistry to determine the disorder and irregularities of molecules in a specific system or process. It does this by calculating the possible configurations for each molecule. It is applicable to numerous issues in biology, inorganic and organic chemistry, and other relevant fields. Metal–organic frameworks (MOFs) are a family of molecules that have piqued the curiosity of scientists in recent years. They are extensively researched due to their prospective applications and the increasing amount of information about them. Scientists are constantly discovering novel MOFs, which results in an increasing number of representations every year. Furthermore, new applications for MOFs continue to arise, illustrating the materials’ adaptability. This article investigates the characterisation of the metal–organic framework of iron(III) tetra-p-tolyl porphyrin (FeTPyP) and CoBHT (CO) lattice. By constructing these structures with degree-based indices such as the K-Banhatti, redefined Zagreb, and the atom-bond sum connectivity indices, we also employ the information function to compute entropies. |
format | Online Article Text |
id | pubmed-10302936 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-103029362023-06-29 Computation of Entropy Measures for Metal-Organic Frameworks Imran, Muhammad Khan, Abdul Rauf Husin, Mohamad Nazri Tchier, Fairouz Ghani, Muhammad Usman Hussain, Shahid Molecules Article Entropy is a thermodynamic function used in chemistry to determine the disorder and irregularities of molecules in a specific system or process. It does this by calculating the possible configurations for each molecule. It is applicable to numerous issues in biology, inorganic and organic chemistry, and other relevant fields. Metal–organic frameworks (MOFs) are a family of molecules that have piqued the curiosity of scientists in recent years. They are extensively researched due to their prospective applications and the increasing amount of information about them. Scientists are constantly discovering novel MOFs, which results in an increasing number of representations every year. Furthermore, new applications for MOFs continue to arise, illustrating the materials’ adaptability. This article investigates the characterisation of the metal–organic framework of iron(III) tetra-p-tolyl porphyrin (FeTPyP) and CoBHT (CO) lattice. By constructing these structures with degree-based indices such as the K-Banhatti, redefined Zagreb, and the atom-bond sum connectivity indices, we also employ the information function to compute entropies. MDPI 2023-06-13 /pmc/articles/PMC10302936/ /pubmed/37375281 http://dx.doi.org/10.3390/molecules28124726 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Imran, Muhammad Khan, Abdul Rauf Husin, Mohamad Nazri Tchier, Fairouz Ghani, Muhammad Usman Hussain, Shahid Computation of Entropy Measures for Metal-Organic Frameworks |
title | Computation of Entropy Measures for Metal-Organic Frameworks |
title_full | Computation of Entropy Measures for Metal-Organic Frameworks |
title_fullStr | Computation of Entropy Measures for Metal-Organic Frameworks |
title_full_unstemmed | Computation of Entropy Measures for Metal-Organic Frameworks |
title_short | Computation of Entropy Measures for Metal-Organic Frameworks |
title_sort | computation of entropy measures for metal-organic frameworks |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10302936/ https://www.ncbi.nlm.nih.gov/pubmed/37375281 http://dx.doi.org/10.3390/molecules28124726 |
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