On detour index of cycloparaphenylene and polyphenylene molecular structures

Autor: S. Prabhu, Y. Sherlin Nisha, M. Arulperumjothi, D. Sagaya Rani Jeba, V. Manimozhi
Jazyk: angličtina
Rok vydání: 2021
Předmět:
Zdroj: Scientific Reports, Vol 11, Iss 1, Pp 1-14 (2021)
Druh dokumentu: article
ISSN: 2045-2322
DOI: 10.1038/s41598-021-94765-6
Popis: Abstract Cycloparaphenylene is a particle that comprises a few benzene rings associated with covalent bonds in the para positions to frame a ring-like structure. Similarly, poly (para-phenylenes) are macromolecules that include benzenoid compounds straightforwardly joined to each other by C–C bonds. Because of their remarkable architectural highlights, these structures have fascinated attention from numerous vantage focuses. Descriptors are among the most fundamental segments of prescient quantitative structure-activity and property relationship (QSAR/QSPR) demonstrating examination. They encode chemical data of particles as quantitative numbers, which are utilized to create a mathematical correlation. The nature of a predictive model relies upon great demonstrating insights, yet additionally on the extraction of compound highlights. To a great extent, Molecular topology has exhibited its adequacy in portraying sub-atomic structures and anticipating their properties. It follows a two-dimensional methodology, just thinking about the interior plan, including molecules. Explicit subsets speak the design of every atom of topological descriptors. When all around picked, these descriptors give a unique method of describing an atomic system that can represent the most significant highlights of the molecular structure. Detour index is one such topological descriptor with much application in chemistry, especially in QSAR/QSPR studies. This article presents an exact analytical expression for the detour index of cycloparaphenylene and poly (para-phenylene).
Databáze: Directory of Open Access Journals
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