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

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

Volume: 27 Issue: 11

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

Affiliation:

• Department of Mathematics, University of Mysore, Mysore, India

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

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..

Cite this article as:

Gunasekar Tharmalingam, Kathavarayan Ponnusamy, Alsinai Ammar*, Murugan Govindhan, On Certain Degree Based and Bond-additive Topological Indices of Dodeca-benzo-circumcorenene, Combinatorial Chemistry & High Throughput Screening 2024; 27 (11) . https://dx.doi.org/10.2174/0113862073274943231211110011