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Publication Detail
Absorbing a little water: The structural, thermodynamic, and kinetic relationship between pyrogallol and its tetarto-hydrate
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Journal Article
  • Authors:
    Braun DE, Bhardwaj RM, Arlin JB, Florence AJ, Kahlenberg V, Griesser UJ, Tocher DA, Price SL
  • Publication date:
  • Pagination:
    4071, 4083
  • Journal:
    Crystal Growth and Design
  • Volume:
  • Issue:
  • Status:
  • Print ISSN:
The anhydrate and the stoichiometric tetarto-hydrate of pyrogallol (0.25 mol water per mol pyrogallol) are both storage stable at ambient conditions, provided that they are phase pure, with the system being at equilibrium at a w (water activity) = 0.15 at 25 C. Structures have been derived from single crystal and powder X-ray diffraction data for the anhydrate and hydrate, respectively. It is notable that the tetarto-hydrate forms a tetragonal structure with water in channels, a framework that although stabilized by water, is found as a higher energy structure on a computationally generated crystal energy landscape, which has the anhydrate crystal structure as the most stable form. Thus, a combination of slurry experiments, X-ray diffraction, spectroscopy, moisture (de)sorption, and thermo-analytical methods with the computationally generated crystal energy landscape and lattice energy calculations provides a consistent picture of the finely balanced hydration behavior of pyrogallol. In addition, two monotropically related dimethyl sulfoxide monosolvates were found in the accompanying solid form screen. © 2013 American Chemical Society.
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