Pyrogallol[4]arenes as Frustrated Organic Solids

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• 作者：Harshita Kumari ; Loredana Erra ; Alicia C. Webb ; Prashant Bhatt ; Charles L. Barnes ; Carol A. Deakyne ; John E. Adams ; Leonard J. Barbour ; Jerry L. Atwood
• 刊名：Journal of the American Chemical Society
• 出版年：2013
• 出版时间：November 13, 2013
• 年：2013
• 卷：135
• 期：45
• 页码：16963-16967
• 全文大小：292K
• 年卷期：v.135,no.45(November 13, 2013)
• ISSN：1520-5126

文摘

Two forms of interdigitated layered arrangements of C-pentylpyrogallol[4]arene (PgC₅) have been structurally elucidated and show variations in packing arrangements and host鈥揼uest interactions. Molecular dynamics simulations reveal a propensity for formation of self-included dimers, with or without incorporated solvent. Combined gas sorption and PXRD results show the presence of seven forms of PgC₅, with and without CO₂ (and their interconversions). This is the first CO₂ gas sorption study of pyrogallol[4]arenes, and it provides evidence that pyrogallol[4]arenes may act as frustrated organic solids.