Department of Chemistry, University of Missouri-Columbia , 601 S. College Avenue, Columbia, Missouri 65211, United States.
J Am Chem Soc. 2013 Nov 13;135(45):16963-7. doi: 10.1021/ja406643b. Epub 2013 Sep 30.
Two forms of interdigitated layered arrangements of C-pentylpyrogallol[4]arene (PgC5) have been structurally elucidated and show variations in packing arrangements and host-guest 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.
两种形式的互锁层状排列的 C-戊基苯并[g]菲咯啉[4]芳烃（PgC5）的结构已经被阐明，并显示出在包装排列和主客体相互作用方面的变化。分子动力学模拟揭示了形成自包含二聚体的倾向，无论是否包含溶剂。结合气体吸附和 PXRD 结果表明存在七种形式的 PgC5，有无 CO2（及其相互转化）。这是对苯并[g]菲咯啉[4]芳烃的 CO2 气体吸附研究的首次报道，它提供了苯并[g]菲咯啉[4]芳烃可能作为受挫有机固体的证据。
