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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,...

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Autores principales: Imran, Muhammad, Khan, Abdul Rauf, Husin, Mohamad Nazri, Tchier, Fairouz, Ghani, Muhammad Usman, Hussain, Shahid
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
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.
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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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