Methylxanthines for halogen bonded cocrystals with 1,4-diiodotetrafluorobenzene: green synthesis, structure, photophysics and DFT studies

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dc.contributor.authorBenito, Monica
dc.contributor.authorNunez, Rosario
dc.contributor.authorSinha, Sohini
dc.contributor.authorRoscini, Claudio
dc.contributor.authorHidalgo-Rosa, Yoan
dc.contributor.authorSchott, Eduardo
dc.contributor.authorZarate, Ximena
dc.contributor.authorMolins, Elies
dc.date.accessioned2025-01-20T16:15:53Z
dc.date.available2025-01-20T16:15:53Z
dc.date.issued2024
dc.description.abstractFour new halogen-bonded cocrystals of biological methylxanthines, named caffeine, theophylline and theobromine, have been prepared with 1,4-diiodotetrafluorobenzene as a halogen bond donor by mechanochemical and solution processes. For theophylline, N & ctdot;I and N & ctdot;O interactions were observed, while for caffeine and theobromine, only N & ctdot;I was detected. The solids were characterized by PXRD, SC-XRD, FTIR and thermal methods (TGA-DSC analyses). In addition, the solid-state photoluminescence properties of the methylxanthines and their respective cocrystals have been studied and quantum chemistry calculations have been performed to rationalise and understand the electronic and optical properties of all compounds. This work provides a triad of natural methylxanthines capable of forming halogen-bonded multicomponent systems that can give rise to a cocrystal-to-crystal transformation with off-on luminescence activation.
dc.description.abstractThis work provides new halogen-bonded cocrystals of methylxanthines with 1,4-diiodotetrafluorobenzene. Their crystal structures, thermal and photophysical properties combined with DFT calculations were studied.
dc.fuente.origenWOS
dc.identifier.doi10.1039/d4ce00138a
dc.identifier.eissn1466-8033
dc.identifier.urihttps://doi.org/10.1039/d4ce00138a
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/90518
dc.identifier.wosidWOS:001246195800001
dc.issue.numero27
dc.language.isoen
dc.pagina.final3686
dc.pagina.inicio3672
dc.revistaCrystengcomm
dc.rightsacceso restringido
dc.subject.ods03 Good Health and Well-being
dc.subject.odspa03 Salud y bienestar
dc.titleMethylxanthines for halogen bonded cocrystals with 1,4-diiodotetrafluorobenzene: green synthesis, structure, photophysics and DFT studies
dc.typeartículo
dc.volumen26
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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