Adsorption Mechanism of Benzene Derivatives by Pagoda[n]arenes.

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 animportant subjectof scientific researches. This study introduces a new approach for adsorption and separation of benzene derivatives utilizing supramolecular materials based on pagoda[n]arene. Density functional theory (DFT) 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). It was discovered that Pa[4]As and Pa[5]Ascan effectively accommodate benzene derivatives through non-covalent interactions, leading to the formation of stable host-guest complexes. Additionally, molecular dynamics (MD) simulations revealed that both crystalline and non-crystalline supramolecular aggregates of Pa[4]As and Pa[5]Aspossess the ability to adsorb benzene derivatives and maintain the stability of the adsorption. Moreover, increasing the temperature causes benzene derivativesto desorption from the adsorbing aggregates, and thus to achieve reutilization of the adsorbent materials.