New insights into an old molecule: Interaction energies of theophylline crystal forms

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dc.contributor.authorFucke, Ken_AU
dc.contributor.authorMcIntyre, GJen_AU
dc.contributor.authorWilkinson, Cen_AU
dc.contributor.authorHenry, Men_AU
dc.contributor.authorHoward, JAKen_AU
dc.contributor.authorSteed, JWen_AU
dc.date.accessioned2021-12-20T02:49:23Zen_AU
dc.date.available2021-12-20T02:49:23Zen_AU
dc.date.issued2012-01-06en_AU
dc.date.statistics2021-12-13en_AU
dc.description.abstractThe asthma therapeutic theophylline exists in at least three anhydrous polymorphs and a monohydrate. The single-crystal X-ray structure of the high-temperature polymorph form I is presented for the first time, and the energetic relationship between forms I and II is investigated using the partial charges and chemical hardness analysis (PACHA) algorithm. It is shown that the interactions in the form I crystal network are stronger, especially the hydrogen bond. The single-crystal neutron structure of the monohydrate demonstrates static disorder of the water molecule as well as dynamic disorder of the methyl groups. PACHA investigations based on the neutron coordinates reveal that the homomeric interactions in this form are stronger than the interaction of the water with the host molecules. The dehydration of the hydrate should thus leave the theophylline network intact, explaining the isomorphic powder X-ray diffractograms of the monohydrate and its dehydrated form III. © 2012 American Chemical Societyen_AU
dc.identifier.citationFucke, K., McIntyre, G. J., Wilkinson, C., Henry, M., Howard, J. A. K., & Steed, J. W. (2012). New insights into an old molecule: Interaction energies of theophylline crystal forms. Crystal Growth & Design, 12(3), 1395–1401. doi:10.1021/cg201499sen_AU
dc.identifier.issn1528-7505en_AU
dc.identifier.issue3en_AU
dc.identifier.journaltitleCrystal Growth & Designen_AU
dc.identifier.pagination1395-1401en_AU
dc.identifier.urihttps://doi.org/10.1021/cg201499sen_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/12572en_AU
dc.identifier.volume12en_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectAsthmaen_AU
dc.subjectCrystal structureen_AU
dc.subjectMoleculesen_AU
dc.subjectCrystalsen_AU
dc.subjectInteractionsen_AU
dc.subjectAlcoholsen_AU
dc.titleNew insights into an old molecule: Interaction energies of theophylline crystal formsen_AU
dc.typeJournal Articleen_AU
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