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,...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-06-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/12/4726 |
| _version_ | 1797593290293379072 |
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| author | Muhammad Imran Abdul Rauf Khan Mohamad Nazri Husin Fairouz Tchier Muhammad Usman Ghani Shahid Hussain |
| author_facet | Muhammad Imran Abdul Rauf Khan Mohamad Nazri Husin Fairouz Tchier Muhammad Usman Ghani Shahid Hussain |
| author_sort | Muhammad Imran |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-03-11T02:05:57Z |
| format | Article |
| id | doaj.art-0f4d9041ebc94990909cf9ae5787932e |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-11T02:05:57Z |
| publishDate | 2023-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-0f4d9041ebc94990909cf9ae5787932e2023-11-18T11:49:30ZengMDPI AGMolecules1420-30492023-06-012812472610.3390/molecules28124726Computation of Entropy Measures for Metal-Organic FrameworksMuhammad Imran0Abdul Rauf Khan1Mohamad Nazri Husin2Fairouz Tchier3Muhammad Usman Ghani4Shahid Hussain5Department of Mathematical Sciences, United Arab Emirates University, Al Ain P. O. Box 15551, United Arab EmiratesDepartment of Mathematics, Faculty of Science, Ghazi University, Dera Ghazi Khan 32200, PakistanSpecial Interest Group on Modelling, Data Analytics (SIGMDA) Faculty of Ocean Engineering Technology, Informatics Universiti Malaysia Terengganu, Kuala Nerus 21030, Terengganu, MalaysiaMathematics Department, College of Science, King Saud University, P.O. Box 22452, Riyadh 11495, Saudi ArabiaInstitute of Mathematics, Khawaja Fareed University of Engineering & Information Technology, Abu Dhabi Road, Rahim Yar Khan 64200, PakistanEnergy Engineering Division, Department of Engineering Science and Mathematics, Lulea University of Technology, 97187 Lulea, SwedenEntropy 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.https://www.mdpi.com/1420-3049/28/12/4726FeTPyPtopological indicesCoBHT (CO)<i>K</i>-Banhatti entropiesatom-bond sum connectivity entropymetal-organic framework |
| spellingShingle | Muhammad Imran Abdul Rauf Khan Mohamad Nazri Husin Fairouz Tchier Muhammad Usman Ghani Shahid Hussain Computation of Entropy Measures for Metal-Organic Frameworks Molecules FeTPyP topological indices CoBHT (CO) <i>K</i>-Banhatti entropies atom-bond sum connectivity entropy metal-organic framework |
| 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 | FeTPyP topological indices CoBHT (CO) <i>K</i>-Banhatti entropies atom-bond sum connectivity entropy metal-organic framework |
| url | https://www.mdpi.com/1420-3049/28/12/4726 |
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