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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...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Nature Publishing Group UK
2023
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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. |
format | Online Article Text |
id | pubmed-10584937 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | Nature Publishing Group UK |
record_format | MEDLINE/PubMed |
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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