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) P, Z′ = 4; (4) P21/n, Z′ = 1; (5) P41212 (or P43212), 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.

Rohl, A., Moret, M., Kaminsky, W., Claborn, K., Mckinnon, J., & Kahr, B. (2008). Hirshfeld surfaces identify inadequacies in computations of intermolecular interactions in crystals: pentamorphic 1,8-dihydroxyanthraquinone. CRYSTAL GROWTH & DESIGN, 8(12), 4517-4525 [10.1021/cg8005212].

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

MORET, MASSIMO;
2008-11-14

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) P, Z′ = 4; (4) P21/n, Z′ = 1; (5) P41212 (or P43212), 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.
Articolo in rivista - Articolo scientifico
Polymorphism, Hirshfeld surfaces, Crystals
English
Rohl, A., Moret, M., Kaminsky, W., Claborn, K., Mckinnon, J., & Kahr, B. (2008). Hirshfeld surfaces identify inadequacies in computations of intermolecular interactions in crystals: pentamorphic 1,8-dihydroxyanthraquinone. CRYSTAL GROWTH & DESIGN, 8(12), 4517-4525 [10.1021/cg8005212].
Rohl, A; Moret, M; Kaminsky, W; Claborn, K; Mckinnon, J; Kahr, B
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10281/5142
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