Topological characterization and entropy measures of large cavity cycloarene oligomers
Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Vellore, India
Accepted: 16 November 2022
Published online: 23 December 2022
Topological indices are particular molecular descriptors identified through the employment of graph-theoretical techniques, and they are very helpful in associating molecules with their physical properties. Benzene rings are arranged in a circular pattern to create cycloarenes, which are a class of polycyclic aromatic hydrocarbons. Because of the peculiar electronic properties and pore structure, which allow for their immediate practical applicability, these molecules have attracted a lot of attention in recent years. The current paper discusses the use of topological indices in the investigation of cycloarenes, along with some of its oligomers. In this work, we derive analytical expressions of various degree and degree sum-based additive and multiplicative indices of larger compounds derived from hexagonal symmetric cycloarenes. The quantitative structure–property relationship of these compounds with various electronic and spectroscopic properties is also examined using statistical methods, and the significance of various indices is then confirmed with supporting data. To carry out the analysis, we also provide topological index-based Shannon’s entropy calculation using self-powered multiplicative index concept as a viable replacement for the traditional thermodynamic entropy notion.
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