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Topological Entropy Characterization, NMR and ESR Spectral Patterns of Coronene-Based Transition Metal Organic Frameworks

[Image: see text] Metal organic frameworks (MOFs) are topical crystalline materials with high porosity and inner surface areas synthesized from naturally occurring minerals. Such MOFs with transition metals have attracted considerable attention because of their fascinating morphological diversity an...

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Autores principales: Raza, Zahid, Arockiaraj, Micheal, Maaran, Aravindan, Kavitha, S. Ruth Julie, Balasubramanian, Krishnan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10099125/
https://www.ncbi.nlm.nih.gov/pubmed/37065084
http://dx.doi.org/10.1021/acsomega.3c00825
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author Raza, Zahid
Arockiaraj, Micheal
Maaran, Aravindan
Kavitha, S. Ruth Julie
Balasubramanian, Krishnan
author_facet Raza, Zahid
Arockiaraj, Micheal
Maaran, Aravindan
Kavitha, S. Ruth Julie
Balasubramanian, Krishnan
author_sort Raza, Zahid
collection PubMed
description [Image: see text] Metal organic frameworks (MOFs) are topical crystalline materials with high porosity and inner surface areas synthesized from naturally occurring minerals. Such MOFs with transition metals have attracted considerable attention because of their fascinating morphological diversity and tunable characteristics. The coronene-based structural frameworks with transition metal atoms are synthesized by repeating a fixed coronene unit at several levels. In this study, topological indices and NMR and ESR spectral patterns are computed for these MOFs to shed light on their structures and spectral properties. We obtained mathematical expressions of topological indices based on degree and degree-sum values of MOFs for the rectangular, hexagonal, and parallelogram peripheral shapes. Furthermore, the entropy measures of these novel frameworks are evaluated with the help of index functionals and compared to a wide range of degree-based descriptors. The NMR and ESR spectral patterns have been obtained from the distance degree vector sequences and symmetries for the three MOFs.
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spelling pubmed-100991252023-04-14 Topological Entropy Characterization, NMR and ESR Spectral Patterns of Coronene-Based Transition Metal Organic Frameworks Raza, Zahid Arockiaraj, Micheal Maaran, Aravindan Kavitha, S. Ruth Julie Balasubramanian, Krishnan ACS Omega [Image: see text] Metal organic frameworks (MOFs) are topical crystalline materials with high porosity and inner surface areas synthesized from naturally occurring minerals. Such MOFs with transition metals have attracted considerable attention because of their fascinating morphological diversity and tunable characteristics. The coronene-based structural frameworks with transition metal atoms are synthesized by repeating a fixed coronene unit at several levels. In this study, topological indices and NMR and ESR spectral patterns are computed for these MOFs to shed light on their structures and spectral properties. We obtained mathematical expressions of topological indices based on degree and degree-sum values of MOFs for the rectangular, hexagonal, and parallelogram peripheral shapes. Furthermore, the entropy measures of these novel frameworks are evaluated with the help of index functionals and compared to a wide range of degree-based descriptors. The NMR and ESR spectral patterns have been obtained from the distance degree vector sequences and symmetries for the three MOFs. American Chemical Society 2023-03-29 /pmc/articles/PMC10099125/ /pubmed/37065084 http://dx.doi.org/10.1021/acsomega.3c00825 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Raza, Zahid
Arockiaraj, Micheal
Maaran, Aravindan
Kavitha, S. Ruth Julie
Balasubramanian, Krishnan
Topological Entropy Characterization, NMR and ESR Spectral Patterns of Coronene-Based Transition Metal Organic Frameworks
title Topological Entropy Characterization, NMR and ESR Spectral Patterns of Coronene-Based Transition Metal Organic Frameworks
title_full Topological Entropy Characterization, NMR and ESR Spectral Patterns of Coronene-Based Transition Metal Organic Frameworks
title_fullStr Topological Entropy Characterization, NMR and ESR Spectral Patterns of Coronene-Based Transition Metal Organic Frameworks
title_full_unstemmed Topological Entropy Characterization, NMR and ESR Spectral Patterns of Coronene-Based Transition Metal Organic Frameworks
title_short Topological Entropy Characterization, NMR and ESR Spectral Patterns of Coronene-Based Transition Metal Organic Frameworks
title_sort topological entropy characterization, nmr and esr spectral patterns of coronene-based transition metal organic frameworks
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10099125/
https://www.ncbi.nlm.nih.gov/pubmed/37065084
http://dx.doi.org/10.1021/acsomega.3c00825
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