Crystallization of organic salts from the gas phase: When does proton transfer take place?
| dc.contributor.author | O’Malley, Ciarán | |
| dc.contributor.author | Erxleben, Andrea | |
| dc.contributor.author | McArdle, Patrick | |
| dc.contributor.author | Simmie, John M. | |
| dc.date.accessioned | 2021-01-05T14:54:18Z | |
| dc.date.issued | 2020-12-13 | |
| dc.identifier.citation | O’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.0c01248 | en_IE |
| dc.identifier.issn | 1528-7505 | |
| dc.identifier.uri | http://hdl.handle.net/10379/16409 | |
| dc.description.abstract | Salt 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.sponsorship | This 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.format | application/pdf | en_IE |
| dc.language.iso | en | en_IE |
| dc.publisher | American Chemical Society | en_IE |
| dc.relation.ispartof | Crystal Growth & Design | en |
| dc.subject | Salts | en_IE |
| dc.subject | Reaction mechanisms | en_IE |
| dc.subject | Crystal structure | en_IE |
| dc.subject | Sublimation | en_IE |
| dc.subject | organic salt | en_IE |
| dc.subject | proton transfer | en_IE |
| dc.subject | density functional calculations | en_IE |
| dc.subject | diflunisal | en_IE |
| dc.title | Crystallization of organic salts from the gas phase: When does proton transfer take place? | en_IE |
| dc.type | Article | en_IE |
| dc.date.updated | 2020-12-20T16:08:47Z | |
| dc.identifier.doi | 10.1021/acs.cgd.0c01248 | |
| dc.local.publishedsource | https://doi.org/10.1021/acs.cgd.0c01248 | en_IE |
| dc.description.peer-reviewed | peer-reviewed | |
| dc.contributor.funder | Science Foundation Ireland | en_IE |
| dc.contributor.funder | European Regional Development Fund | en_IE |
| dc.description.embargo | 2021-12-13 | |
| dc.internal.rssid | 23983057 | |
| dc.local.contact | Andrea Erxleben, School Of Chemistry, Room 150, Arts/Science Building, Nui Galway. 2483 Email: andrea.erxleben@nuigalway.ie | |
| dc.local.copyrightchecked | Yes | |
| dc.local.version | ACCEPTED | |
| dcterms.project | info:eu-repo/grantAgreement/SFI/SFI Research Centres/12/RC/2275/IE/Synthesis and Solid State Pharmaceutical Centre (SSPC)/ | en_IE |
| nui.item.downloads | 0 |
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