Adsorption Mechanism of Benzene Derivatives by Pagoda[n]arenes |
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Authors: | Ziqing Xi Zhenshan Yang Xuecheng Zhang He Yuan Wanting Wang Prof Maoxia He Dr Ju Xie |
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Institution: | 1. School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou, 225002 Jiangsu, China;2. Environment Research Institute, Shandong University, Qingdao, 266237 Shandong, China |
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Abstract: | Despite the widespread use in industrial production, benzene derivatives are harmful to both human beings and the environment. The control of these substances has become an important subject of scientific research. This study introduces a new approach for adsorption and separation of benzene derivatives utilizing pagodan]arene based supramolecular materials. Density functional theory calculations were employed to investigate the molecular recognition mechanism of benzene derivatives by pagoda4]arenes and pagoda5]arenes (Pa4]As and Pa5]As). Results indicate that Pa4]As and Pa5]As can effectively accommodate benzene derivatives through non-covalent interactions, leading to the formation of stable host-guest complexes. Additionally, molecular dynamics simulations revealed that both crystalline and non-crystalline supramolecular aggregates of Pa4]As and Pa5]As possess the ability to adsorb benzene derivatives and maintain the stability of the adsorption. Moreover, increasing the temperature causes benzene derivatives to desorb from the adsorbing aggregates, and thus the material can be reutilized. |
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Keywords: | pagoda[n]arene benzene derivatives host-guest interactions density functional calculations molecular dynamics simulations |
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