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Spontaneous solid-state co-crystallization of caffeine and urea

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dc.contributor.author MacFhionnghaile, Pól
dc.contributor.author Crowley, Clare M.
dc.contributor.author McArdle, Patrick
dc.contributor.author Erxleben, Andrea
dc.date.accessioned 2020-02-25T12:15:49Z
dc.date.issued 2020
dc.identifier.uri http://hdl.handle.net/10344/8560
dc.description peer-reviewed en_US
dc.description.abstract The co-crystallization of caffeine and urea was monitored and analyzed using infrared spectroscopy, Raman microscopy, scanning electron microscopy, differential scanning calorimetry and X-ray diffraction. The caffeine-urea co-crystal was shown to form spontaneously over several weeks under low energy mixing of the solids at room temperature and low relative humidity (<30%). Pre-milling the two coformers separately accelerated the process and the co-crystal formation could be detected within three days. When caffeine and urea were milled together, the physical mixture that was confirmed by X-ray powder diffraction immediately after milling transformed to the co-crystal within hours of storage at room temperature and 30 % relative humidity. The scanning electron microscopy images of the milled sample indicated the role of inter-particle surface contact in the spontaneous solidstate reaction. Multivariate data analysis was used to find the optimum cooling crystallization conditions for obtaining co-crystals suitable for single crystal X-ray analysis. en_US
dc.language.iso eng en_US
dc.publisher American Chemical Society en_US
dc.relation 12RC2275 en_US
dc.relation.ispartofseries Crystal Growth and Design;20 (2), pp. 736-745
dc.relation.uri https://doi.org/10.1021/acs.cgd.9b01152
dc.rights © Year 2020 This document is the Accepted Manuscript version of a Published Work that appeared in final form in Crystal Growth and Design, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.cgd.9b01152 en_US
dc.subject caffeine en_US
dc.subject co-crystallization en_US
dc.subject X-ray diffraction en_US
dc.title Spontaneous solid-state co-crystallization of caffeine and urea en_US
dc.type info:eu-repo/semantics/article en_US
dc.type.supercollection all_ul_research en_US
dc.type.supercollection ul_published_reviewed en_US
dc.identifier.doi 10.1021/acs.cgd.9b01152
dc.contributor.sponsor SFI en_US
dc.relation.projectid 12/RC/2275 en_US
dc.date.embargoEndDate 2021-01-09
dc.embargo.terms 2021-01-09 en_US
dc.rights.accessrights info:eu-repo/semantics/openAccess en_US


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