Hirshfeld surfaces identify inadequacies in computations of intermolecular interactions in crystals: Pentamorphic 1,8-dihydroxyanthraquinone

Andrew L. Rohl, Massimo Moret, Werner Kaminsky, Kacey Claborn, Joshua J. McKinnon, Bart Kahr

Research output: Contribution to journalArticlepeer-review

Abstract

Fingerprint plots of Hirshfeld surfaces were used to locate and analyze the deficiencies in various methodologies employed in the determination of the relative energies of five polymorphs of 1,8-dihydroxyanthraquinone. Nine crystallographically independent molecules were characterized by X-ray crystallography and Hirshfeld surfaces were derived from the X-ray structures. The space groups and number_of independent molecules (Z′) for each of the polymorphs (1-5) is as follows: (1) P41 (or P43), Z′ = 1; (2) Pca21, Z′ = 2; (3) P1̄, Z = 4; (4) P2 1In, Z′ = 1; (5) P41212 (or P4 3212), Z′ = 0.5. Form 1 is the most thermodynamically stable among the reproducible structures, as established by competitive solubility tests, followed by 2 and then 4. The unrestrained structures of the five polymorphs were computed using the CVFF and COMPASS force fields as well as with the density functional code, SIESTA.

Original languageEnglish (US)
Pages (from-to)4517-4525
Number of pages9
JournalCrystal Growth and Design
Volume8
Issue number12
DOIs
StatePublished - Dec 2008

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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