Back to Search Start Over

On degree-based operators and topological descriptors of molecular graphs and their applications to QSPR analysis of carbon derivatives.

Authors :
Khan, Abdul Rauf
Bhatti, Saad Amin
Tawfiq, Ferdous
Siddiqui, Muhammad Kamran
Hussain, Shahid
Ali, Mustafa Ahmed
Source :
Scientific Reports; 9/15/2024, Vol. 14 Issue 1, p1-22, 22p
Publication Year :
2024

Abstract

This work initiates a concept of reduced reverse degree based RR D M -Polynomial for a graph, and differential and integral operators by using this RR D M -Polynomial. In this study twelve reduced reverse degree-based topological descriptors are formulated using the RR D M -Polynomial. The topological descriptors, denoted as T D 's, are numerical invariants that offer significant insights into the molecular topology of a molecular graph. These descriptors are essential for conducting QSPR investigations and accurately estimating physicochemical attributes. The structural and algebraic characteristics of the graphene and graphdiyne are studied to apply this methodology. The study involves the analysis and estimation of Reduced reverse degree-based topological descriptors and physicochemical features of graphene derivatives using best-fit quadratic regression models. This work opens up new directions for scientists and researchers to pursue, taking them into new fields of study. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
20452322
Volume :
14
Issue :
1
Database :
Complementary Index
Journal :
Scientific Reports
Publication Type :
Academic Journal
Accession number :
179668219
Full Text :
https://doi.org/10.1038/s41598-024-72621-7