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Combinatorial Chemistry & High Throughput Screening

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ISSN (Print): 1386-2073
ISSN (Online): 1875-5402

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Research Article

On Certain Degree Based and Bond-additive Topological Indices of Dodeca-benzo-circumcorenene

Author(s): Tharmalingam Gunasekar, Ponnusamy Kathavarayan, Ammar Alsinai* and Govindhan Murugan

Volume 27, Issue 11, 2024

Published on: 28 December, 2023

Page: [1629 - 1641] Pages: 13

DOI: 10.2174/0113862073274943231211110011

Abstract

Background: Chemical graph theory has been used to mathematically model the various physical and biological aspects of chemical substances. A mathematical formulation that may be applied to any graph and can characterise a molecule structure is known as a topological index or molecular descriptor.

Method: It is convenient and efficient to analyse the mathematical values and further research on various physical properties of a molecule based on these molecular descriptors. They provide useful alternatives to lengthy, expensive, and labour-intensive laboratory experiments. The topological indices can be used to predict the chemical structures, physicochemical properties, and biological activities using quantitative structure-activity relationships (QSARs) and quantitative structure-property relationships (QSPRs).

Result: In this study, the molecular descriptors of the Dodeca-benzo-circumcorenene compounds are derived based on their corresponding molecular structures.

Conclusion: The computed indices are then compared graphically to study their relationship with the molecular structure and with each other..

Keywords: Molecular graph, topological indices, nanographene, dodeca-benzo-circumcorenene, QSPRs, chemical graph theory.

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