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This study introduces a new approach for adsorption and separation of benzene derivatives utilizing pagoda[<jats:italic>n<\/jats:italic>]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\u2010covalent interactions, leading to the formation of stable host\u2010guest complexes. Additionally, molecular dynamics simulations revealed that both crystalline and non\u2010crystalline 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.<\/jats:p>","DOI":"10.1002\/cphc.202300527","type":"journal-article","created":{"date-parts":[[2023,10,3]],"date-time":"2023-10-03T23:26:14Z","timestamp":1696375574000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Adsorption Mechanism of Benzene Derivatives by Pagoda[<i>n<\/i>]arenes"],"prefix":"10.1002","volume":"24","author":[{"given":"Ziqing","family":"Xi","sequence":"first","affiliation":[{"name":"School of Chemistry and Chemical Engineering Yangzhou University  Yangzhou 225002 Jiangsu China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zhenshan","family":"Yang","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Yangzhou University  Yangzhou 225002 Jiangsu China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xuecheng","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Yangzhou University  Yangzhou 225002 Jiangsu China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"He","family":"Yuan","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Yangzhou University  Yangzhou 225002 Jiangsu China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wanting","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Yangzhou University  Yangzhou 225002 Jiangsu China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Maoxia","family":"He","sequence":"additional","affiliation":[{"name":"Environment Research Institute Shandong University  Qingdao 266237 Shandong China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0906-4452","authenticated-orcid":false,"given":"Ju","family":"Xie","sequence":"additional","affiliation":[{"name":"School of Chemistry and Chemical Engineering Yangzhou University  Yangzhou 225002 Jiangsu China"},{"name":"Key Laboratory of Special Functional Aggregated Materials Ministry of Education Shandong University  Jinan 250100 China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2023,10,27]]},"reference":[{"key":"e_1_2_8_1_1","first-page":"27","volume-title":"Calixarenes An Introduction 2nd Edition","author":"Gutsche C. 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