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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Bibliographic Details
Published in:Scientific reports 2023-10, Vol.13 (1), p.17743-17743, Article 17743
Main Authors: Shanmukha, M. C., Ismail, Rashad, Gowtham, K. J., Usha, A., Azeem, Muhammad, Al-Sabri, Esmail Hassan Abdullatif
Format: Article
Language:English
Subjects:
631/154
631/45
639/166
639/301
639/638
639/705
639/766
Applied mathematics
Benzene
Chemistry
Humanities and Social Sciences
Hydrocarbons
Mathematical models
Molecular modelling
Molecular structure
Molecular weight
multidisciplinary
Physicochemical properties
Regression analysis
Science
Science (multidisciplinary)
Statistical analysis
Structure-activity relationships
Triazine
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Summary: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 B 1 ( G ) , B 2 ( G ) , H B 1 ( G ) , H B 2 ( G ) , m B 1 ( G ) , m B 2 ( G ) , and HB ( G ) of a graph G are computed.
ISSN:2045-2322
2045-2322
DOI:10.1038/s41598-023-45061-y