Topological characterization and entropy measures of tetragonal zeolite merlinoites
•Generalized analytical expressions of degree and degree-sum based indices by employing an edge partition technique.•Introducing the modified Shannon’s entropy measures in order to improve the predicting power and to develop a novel QSAR/QSPR model.•Graphical comparison of the entropy measures of me...
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| Published in | Journal of molecular structure Vol. 1277; p. 134786 |
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| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
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Elsevier B.V
05.04.2023
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| Abstract | •Generalized analytical expressions of degree and degree-sum based indices by employing an edge partition technique.•Introducing the modified Shannon’s entropy measures in order to improve the predicting power and to develop a novel QSAR/QSPR model.•Graphical comparison of the entropy measures of merlinoites using Shannon’s and modified Shannon’s approach.•Stability analysis and its ramifications of zeolites MER and LTA carried out using bondwise entropy measures
Stimulated by QSAR and QSPR studies, bond additive topological indices have been investigated with physicochemical and structural properties of mineral networks. Through the use of molecular descriptors, the information entropy measures of such 3D complex networks are calculated. These structural descriptors find applications in many fields, such as chemical graph theory, drug delivery, nanomaterial characterizations and so on. This manuscript focuses on determining the generalized formulae to obtain degree and degree-sum based molecular descriptors of tetragonal zeolite merlinoites (MER). We have also presented a technique to compute the entropy measures of MER structures using Shannon’s entropy approach and a variation on that approach which provides greater discriminating power among the topological descriptors. In addition, the bondwise entropies reveal that the LTA zeolites exhibit greater bondwise entropies compared to the MER zeolites. |
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| AbstractList | •Generalized analytical expressions of degree and degree-sum based indices by employing an edge partition technique.•Introducing the modified Shannon’s entropy measures in order to improve the predicting power and to develop a novel QSAR/QSPR model.•Graphical comparison of the entropy measures of merlinoites using Shannon’s and modified Shannon’s approach.•Stability analysis and its ramifications of zeolites MER and LTA carried out using bondwise entropy measures
Stimulated by QSAR and QSPR studies, bond additive topological indices have been investigated with physicochemical and structural properties of mineral networks. Through the use of molecular descriptors, the information entropy measures of such 3D complex networks are calculated. These structural descriptors find applications in many fields, such as chemical graph theory, drug delivery, nanomaterial characterizations and so on. This manuscript focuses on determining the generalized formulae to obtain degree and degree-sum based molecular descriptors of tetragonal zeolite merlinoites (MER). We have also presented a technique to compute the entropy measures of MER structures using Shannon’s entropy approach and a variation on that approach which provides greater discriminating power among the topological descriptors. In addition, the bondwise entropies reveal that the LTA zeolites exhibit greater bondwise entropies compared to the MER zeolites. |
| ArticleNumber | 134786 |
| Author | Jacob, Kavin Paul, Daniel Balasubramanian, Krishnan Clement, Joseph Arockiaraj, Micheal |
| Author_xml | – sequence: 1 givenname: Kavin orcidid: 0000-0002-6407-7790 surname: Jacob fullname: Jacob, Kavin organization: Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Vellore, India – sequence: 2 givenname: Joseph orcidid: 0000-0001-7797-6456 surname: Clement fullname: Clement, Joseph email: clementjmail@gmail.com organization: Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Vellore, India – sequence: 3 givenname: Micheal surname: Arockiaraj fullname: Arockiaraj, Micheal organization: Department of Mathematics, Loyola College, Chennai, India – sequence: 4 givenname: Daniel orcidid: 0000-0003-1832-310X surname: Paul fullname: Paul, Daniel organization: Department of Mathematics, Sri Sairam Institute of Technology, Chennai, India – sequence: 5 givenname: Krishnan surname: Balasubramanian fullname: Balasubramanian, Krishnan organization: School of Molecular Sciences, Arizona State University, Tempe AZ 85287-1604, USA |
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| Keywords | Tetragonal zeolite MER Information entropy Neighborhood degree-based indices Topological indices |
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