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dc.contributor.authorO’Malley, Ciarán
dc.contributor.authorErxleben, Andrea
dc.contributor.authorMcArdle, Patrick
dc.contributor.authorSimmie, John M.
dc.date.accessioned2021-01-05T14:54:18Z
dc.date.issued2020-12-13
dc.identifier.citationO’Malley, Ciarán, Erxleben, Andrea, McArdle, Patrick, & Simmie, John M. (2020). Crystallization of Organic Salts from the Gas Phase: When Does Proton Transfer Take Place? Crystal Growth & Design. doi:10.1021/acs.cgd.0c01248en_IE
dc.identifier.issn1528-7505
dc.identifier.urihttp://hdl.handle.net/10379/16409
dc.description.abstractSalt formation with proton transfer is observed in crystals grown by cosublimation of the salt coformers. Diflunisal salts were obtained with 4-[3-(pyridin-4-yl)propyl]pyridine, piperazine, and 4-dimethylaminopyridine. Modeling studies indicate that proton transfer does not take place for an acid–base H-bonded adduct in the gas phase. However, modeling larger molecular clusters shows that proton transfer can take place spontaneously within a molecular cluster in the absence of a solvent.en_IE
dc.description.sponsorshipThis publication has emanated from research supported in part by a research grant from Science Foundation Ireland (SFI) and is co-funded under the European Regional Development Fund under Grant Number 12/RC/2275-P2. JMS thanks the Irish Centre for High-End Computing (ICHEC, project ngche071b) for the provision of resources.en_IE
dc.formatapplication/pdfen_IE
dc.language.isoenen_IE
dc.publisherAmerican Chemical Societyen_IE
dc.relation.ispartofCrystal Growth & Designen
dc.subjectSaltsen_IE
dc.subjectReaction mechanismsen_IE
dc.subjectCrystal structureen_IE
dc.subjectSublimationen_IE
dc.subjectorganic salten_IE
dc.subjectproton transferen_IE
dc.subjectdensity functional calculationsen_IE
dc.subjectdiflunisalen_IE
dc.titleCrystallization of organic salts from the gas phase: When does proton transfer take place?en_IE
dc.typeArticleen_IE
dc.date.updated2020-12-20T16:08:47Z
dc.identifier.doi10.1021/acs.cgd.0c01248
dc.local.publishedsourcehttps://doi.org/10.1021/acs.cgd.0c01248en_IE
dc.description.peer-reviewedpeer-reviewed
dc.contributor.funderScience Foundation Irelanden_IE
dc.contributor.funderEuropean Regional Development Funden_IE
dc.description.embargo2021-12-13
dc.internal.rssid23983057
dc.local.contactAndrea Erxleben, School Of Chemistry, Room 150, Arts/Science Building, Nui Galway. 2483 Email: andrea.erxleben@nuigalway.ie
dc.local.copyrightcheckedYes
dc.local.versionACCEPTED
dcterms.projectinfo:eu-repo/grantAgreement/SFI/SFI Research Centres/12/RC/2275/IE/Synthesis and Solid State Pharmaceutical Centre (SSPC)/en_IE
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