Abstract
Graph theoretical concepts are broadly used in several fields to examine and model various applications. In computational chemistry, the characteristics of a molecular compound can be assessed with the help of a numerical value, known as a topological index. Topological indices are extensively used to study the molecular mechanics in QSAR and QSPR modeling. In this study, we have developed the closed formulae to estimate ABC, ABC4, GA, and GA5 topological indices for the graphical structures of boron nitride and carbon nanotube.
Highlights
C In computational chemistry, the characteristics of a molecular compound can be assessed with the help of a numerical value, known as a topological index
We have developed the closed formulae to estimate Atom-bond connectivity (ABC), ABC4, GA, and GA5 topological indices for the graphical structures of boron
A branch of graph theory that deals with the study of molecular compounds in terms of a simple connected planar graph is known as chemical graph theory
Summary
C In computational chemistry, the characteristics of a molecular compound can be assessed with the help of a numerical value, known as a topological index. The Geometric-arithmetic (GA) and Atom-bond connectivity (ABC) are the most studied topological indices and play a dynamic role in characterization of a molecular Hayat and co-authors studied several topological indices based on the degree of vertices for certain graph structures. The carbon nanotube graph shown, has 4n2 + 4n − 1 number of vertices, and 6n2 + 3n − 2, number of edges.
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