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

M C Shanmukha; Rashad Ismail; K J Gowtham; A Usha; Muhammad Azeem; Esmail Hassan Abdullatif Al-Sabri

doi:10.1038/s41598-023-45061-y

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

Sci Rep. 2023 Oct 18;13(1):17743. doi: 10.1038/s41598-023-45061-y.

Authors

M C Shanmukha¹, Rashad Ismail^{2

3}, K J Gowtham⁴, A Usha⁵, Muhammad Azeem⁶, Esmail Hassan Abdullatif Al-Sabri²

Affiliations

¹ Department of Mathematics, PES Institute of Technology and Management, Shivamogga, 577204, India.
² Department of Mathematics, Faculty of Science and Arts, Mahayl Assir, King Khalid University, Abha, Saudi Arabia.
³ Department of Mathematics and Computer, Faculty of Science, Ibb University, Ibb, 70270, Yemen.
⁴ Department of Mathematics, University College of Science, Tumkur University, Tumakuru, 572103, India.
⁵ Department of Mathematics, Alliance School of Applied Mathematics, Alliance University, Bangalore, 562106, India.
⁶ Department of Mathematics, Riphah International University Lahore, Lahore, Pakistan. azeemali7009@gmail.com.

Abstract

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.