Show simple item record

dc.contributor.authorRohl, Andrew
dc.contributor.authorMoret, M.
dc.contributor.authorKaminsky, W.
dc.contributor.authorClaborn, Kacey
dc.contributor.authorMcKinnon, J.
dc.contributor.authorKahr, B.
dc.date.accessioned2017-01-30T11:57:35Z
dc.date.available2017-01-30T11:57:35Z
dc.date.created2009-01-21T18:01:40Z
dc.date.issued2008
dc.identifier.citationRohl, Andrew and Moret, Massimo and Kaminsky, Werner and Claborn, Kacey and McKinnon, Joshua and Kahr, Bart. 2008. Hirshfeld surfaces identify inadequacies in computations of intermolecular interactions in crystals: pentamorphic 1,8-dihydroxyanthraquinone. Crystal Growth and Design 8 (12): pp. 4517-4525.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/16745
dc.identifier.doi10.1021/cg8005212
dc.description.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) 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.

dc.publisherAmerican Chemical Society
dc.titleHirshfeld surfaces identify inadequacies in computations of intermolecular interactions in crystals: pentamorphic 1,8-dihydroxyanthraquinone
dc.typeJournal Article
dcterms.source.volume8
dcterms.source.number12
dcterms.source.startPage4517
dcterms.source.endPage4525
dcterms.source.issn15287483
dcterms.source.titleCrystal Growth and Design
curtin.departmentNanochemistry Research Institute
curtin.accessStatusFulltext not available
curtin.facultyDepartment of Applied Chemistry
curtin.facultyScience and Engineering


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record