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

• Published in: Combinatorial chemistry & high throughput screening Vol. 27; no. 11; p. 1629
• Main Authors: Gunasekar, Tharmalingam, Kathavarayan, Ponnusamy, Alsinai, Ammar, Murugan, Govindhan
• Format: Journal Article
• Language: English
• Published: United Arab Emirates 01-01-2024
• Subjects: Molecular Structure; Quantitative Structure-Activity Relationship; dodeca-benzo-circumcorenene; topological indices; nanographene; QSPRs; Molecular graph; chemical graph theory
• ISSN: 1875-5402
• DOI: 10.2174/0113862073274943231211110011

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.
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).
In this study, the molecular descriptors of the Dodeca-benzo-circumcorenene compounds are derived based on their corresponding molecular structures.
The computed indices are then compared graphically to study their relationship with the molecular structure and with each other..