Adsorption Mechanism of Benzene Derivatives by Pagoda[n]arenes

• Published in: Chemphyschem Vol. 24; no. 24; pp. e202300527 - n/a
• Main Authors: Xi, Ziqing, Yang, Zhenshan, Zhang, Xuecheng, Yuan, He, Wang, Wanting, He, Maoxia, Xie, Ju
• Format: Journal Article
• Language: English
• Published: Germany 14.12.2023
• Subjects: benzene derivatives; density functional calculations; host-guest interactions; molecular dynamics simulations; pagoda[n]arene; molecular dynamics simulations; density functional calculations; pagoda[n]arene; benzene derivatives; host-guest interactions
• ISSN: 1439-4235; 1439-7641
• DOI: 10.1002/cphc.202300527

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 pagoda[n]arene based supramolecular materials. Density functional theory calculations were employed to investigate the molecular recognition mechanism of benzene derivatives by pagoda[4]arenes and pagoda[5]arenes (Pa[4]As and Pa[5]As). Results indicate that Pa[4]As and Pa[5]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 Pa[4]As and Pa[5]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. A computational study is carried out to explore the adsorption mechanisms of benzene derivatives by pagoda[n]arenes. The host‐guest chemistry for pagoda[n]arene molecule and the dynamic equilibrium of adsorption and desorption for pagoda[n]arene aggregates are reported.