Topological characterization of hexagonal and rectangular tessellations of kekulenes as traps for toxic heavy metal ions
| Autor: | Krishnan Balasubramanian, Micheal Arockiaraj, S. Ruth Julie Kavitha, M. Arulperumjothi, S. Prabhu |
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| Rok vydání: | 2021 |
| Předmět: |
Materials science
010304 chemical physics Hexagonal crystal system Metal ions in aqueous solution Electron Conjugated system 010402 general chemistry Topology 01 natural sciences 0104 chemical sciences Characterization (materials science) chemistry.chemical_compound Superaromaticity chemistry 0103 physical sciences Kekulene Physical and Theoretical Chemistry Benzene |
| Zdroj: | Theoretical Chemistry Accounts. 140 |
| ISSN: | 1432-2234 1432-881X |
| DOI: | 10.1007/s00214-021-02733-0 |
| Popis: | Cycloarenes are polycyclic aromatic hydrocarbons formed by circularly fused benzene rings, which provide a potential cavity trap for metal ions. These polycyclic aromatics have been the focus of several studies due to their superaromaticity, magnetic and other electronic and geometric properties. The first representative of these macrocyclic conjugated compounds is kekulene, a doughnut-shaped structure consisting of cyclically arranged benzene rings with intriguing structural features that are suitable for theoretical studies including the study of conjugation circuits of $$\pi $$ electrons. Topological characterization of such structures is thus essential for the prediction of their properties. In this study, we present two novel series of giant polycyclic compounds that are generated through tessellations of several kekulene doughnuts providing a potential molecular belt with multiple cavities. We have computed a number of topological quantity indices for such a 2D-sheet comprising of several kekulenes. |
| Databáze: | OpenAIRE |
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