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Chemical applicability and computation of K-Banhatti indices for benzenoid hydrocarbons and triazine-based covalent organic frameworks

The novel applications in chemistry include the mathematical models of molecular structure of the compounds which has numerous findings in this area that refers to mathematical chemistry. Topological descriptors play a major role in QSAR/QSPR studies that analyses the biological and physicochemical...

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Autores principales: Shanmukha, M. C., Ismail, Rashad, Gowtham, K. J., Usha, A., Azeem, Muhammad, Al-Sabri, Esmail Hassan Abdullatif
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10584937/
https://www.ncbi.nlm.nih.gov/pubmed/37853135
http://dx.doi.org/10.1038/s41598-023-45061-y
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author Shanmukha, M. C.
Ismail, Rashad
Gowtham, K. J.
Usha, A.
Azeem, Muhammad
Al-Sabri, Esmail Hassan Abdullatif
author_facet Shanmukha, M. C.
Ismail, Rashad
Gowtham, K. J.
Usha, A.
Azeem, Muhammad
Al-Sabri, Esmail Hassan Abdullatif
author_sort Shanmukha, M. C.
collection PubMed
description The novel applications in chemistry include the mathematical models of molecular structure of the compounds which has numerous findings in this area that refers to mathematical chemistry. Topological descriptors play a major role in QSAR/QSPR studies that analyses the biological and physicochemical properties of the compounds. In the recent times, a new type of topological descriptors are proposed, called K-Banhatti indices. In this study the chemical applicability of K-Banhatti indices are examined for benzenoid hydrocarbons (derivatives of benzene). These indices have shown remarkable results through the study of statistical analysis. Subsequently, triazine-based covalent organic frameworks (CoF’s) are studied for which [Formula: see text] , [Formula: see text] , [Formula: see text] , [Formula: see text] , [Formula: see text] , [Formula: see text] , and HB(G) of a graph G are computed.
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spelling pubmed-105849372023-10-20 Chemical applicability and computation of K-Banhatti indices for benzenoid hydrocarbons and triazine-based covalent organic frameworks Shanmukha, M. C. Ismail, Rashad Gowtham, K. J. Usha, A. Azeem, Muhammad Al-Sabri, Esmail Hassan Abdullatif Sci Rep Article The novel applications in chemistry include the mathematical models of molecular structure of the compounds which has numerous findings in this area that refers to mathematical chemistry. Topological descriptors play a major role in QSAR/QSPR studies that analyses the biological and physicochemical properties of the compounds. In the recent times, a new type of topological descriptors are proposed, called K-Banhatti indices. In this study the chemical applicability of K-Banhatti indices are examined for benzenoid hydrocarbons (derivatives of benzene). These indices have shown remarkable results through the study of statistical analysis. Subsequently, triazine-based covalent organic frameworks (CoF’s) are studied for which [Formula: see text] , [Formula: see text] , [Formula: see text] , [Formula: see text] , [Formula: see text] , [Formula: see text] , and HB(G) of a graph G are computed. Nature Publishing Group UK 2023-10-18 /pmc/articles/PMC10584937/ /pubmed/37853135 http://dx.doi.org/10.1038/s41598-023-45061-y Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Shanmukha, M. C.
Ismail, Rashad
Gowtham, K. J.
Usha, A.
Azeem, Muhammad
Al-Sabri, Esmail Hassan Abdullatif
Chemical applicability and computation of K-Banhatti indices for benzenoid hydrocarbons and triazine-based covalent organic frameworks
title Chemical applicability and computation of K-Banhatti indices for benzenoid hydrocarbons and triazine-based covalent organic frameworks
title_full Chemical applicability and computation of K-Banhatti indices for benzenoid hydrocarbons and triazine-based covalent organic frameworks
title_fullStr Chemical applicability and computation of K-Banhatti indices for benzenoid hydrocarbons and triazine-based covalent organic frameworks
title_full_unstemmed Chemical applicability and computation of K-Banhatti indices for benzenoid hydrocarbons and triazine-based covalent organic frameworks
title_short Chemical applicability and computation of K-Banhatti indices for benzenoid hydrocarbons and triazine-based covalent organic frameworks
title_sort chemical applicability and computation of k-banhatti indices for benzenoid hydrocarbons and triazine-based covalent organic frameworks
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10584937/
https://www.ncbi.nlm.nih.gov/pubmed/37853135
http://dx.doi.org/10.1038/s41598-023-45061-y
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