Hirshfeld surfaces identify inadequacies in computations of intermolecular interactions in crystals: pentamorphic 1,8-dihydroxyanthraquinone
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 cryst...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2008
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| Online Access: | http://hdl.handle.net/20.500.11937/16745 |
| _version_ | 1848749264117694464 |
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| author | Rohl, Andrew Moret, M. Kaminsky, W. Claborn, Kacey McKinnon, J. Kahr, B. |
| author_facet | Rohl, Andrew Moret, M. Kaminsky, W. Claborn, Kacey McKinnon, J. Kahr, B. |
| author_sort | Rohl, Andrew |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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) P1 j, 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 functionalcode, SIESTA. |
| first_indexed | 2025-11-14T07:18:10Z |
| format | Journal Article |
| id | curtin-20.500.11937-16745 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:18:10Z |
| publishDate | 2008 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-167452017-09-13T15:42:22Z Hirshfeld surfaces identify inadequacies in computations of intermolecular interactions in crystals: pentamorphic 1,8-dihydroxyanthraquinone Rohl, Andrew Moret, M. Kaminsky, W. Claborn, Kacey McKinnon, J. Kahr, B. 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) P1 j, 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 functionalcode, SIESTA. 2008 Journal Article http://hdl.handle.net/20.500.11937/16745 10.1021/cg8005212 American Chemical Society restricted |
| spellingShingle | Rohl, Andrew Moret, M. Kaminsky, W. Claborn, Kacey McKinnon, J. Kahr, B. Hirshfeld surfaces identify inadequacies in computations of intermolecular interactions in crystals: pentamorphic 1,8-dihydroxyanthraquinone |
| title | Hirshfeld surfaces identify inadequacies in computations of intermolecular interactions in crystals: pentamorphic 1,8-dihydroxyanthraquinone |
| title_full | Hirshfeld surfaces identify inadequacies in computations of intermolecular interactions in crystals: pentamorphic 1,8-dihydroxyanthraquinone |
| title_fullStr | Hirshfeld surfaces identify inadequacies in computations of intermolecular interactions in crystals: pentamorphic 1,8-dihydroxyanthraquinone |
| title_full_unstemmed | Hirshfeld surfaces identify inadequacies in computations of intermolecular interactions in crystals: pentamorphic 1,8-dihydroxyanthraquinone |
| title_short | Hirshfeld surfaces identify inadequacies in computations of intermolecular interactions in crystals: pentamorphic 1,8-dihydroxyanthraquinone |
| title_sort | hirshfeld surfaces identify inadequacies in computations of intermolecular interactions in crystals: pentamorphic 1,8-dihydroxyanthraquinone |
| url | http://hdl.handle.net/20.500.11937/16745 |