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J Am Chem Soc. 2013 Nov 13;135(45):16963-7. doi: 10.1021/ja406643b. Epub 2013 Sep 30.

Pyrogallol[4]arenes as frustrated organic solids.

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1
Department of Chemistry, University of Missouri-Columbia , 601 S. College Avenue, Columbia, Missouri 65211, United States.

Abstract

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.

PMID:
24041124
DOI:
10.1021/ja406643b

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