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dc.contributor.authorSeaton, Colin C.*
dc.date.accessioned2016-11-02T16:15:42Z
dc.date.available2016-11-02T16:15:42Z
dc.date.issued2014
dc.identifier.citationSeaton CC (2014) Proton location in acid⋯pyridine hydrogen bonds of multi-component crystals. CrystEngComm. 16(26): 5878-5886.en_US
dc.identifier.urihttp://hdl.handle.net/10454/10195
dc.descriptionYesen_US
dc.description.abstractThe design of new functional crystalline materials requires an understanding of the factors that control salt and co-crystal formation. These states often only differ in the location of the proton and are influenced by chemical and crystallographic factors. The interaction between a carboxylic acid and a pyridine is a frequently used supramolecular synthon in crystal engineering which can exist as either a co-crystal (CO2H⋯N) or salt (CO2−⋯HN+). The results of a Cambridge Structure Database search indicate that the nature of the functional groups on the pyridine play a stronger role in selection of the phase than those of the acid. However, the nature of the local hydrogen bonding of the interaction also adjusts the potential for proton transfer. This was demonstrated by ab initio modelling of the energy landscape for binary and ternary co-crystals by inclusion of varying components of the local environment.en_US
dc.language.isoenen_US
dc.relation.isreferencedbyhttp://dx.doi.org/10.1039/C4CE00043Aen_US
dc.rights(c) 2014 Royal Chemical Society. Full-text reproduced in accordance with the publisher's self-archiving policy.en_US
dc.subjectCrystal engineering; Co-crystals; Saltsen_US
dc.titleProton location in acid⋯pyridine hydrogen bonds of multi-component crystalsen_US
dc.status.refereedYesen_US
dc.date.Accepted2014-04-17
dc.date.application2014-05-02
dc.typeArticleen_US
dc.type.versionAccepted Manuscripten_US
refterms.dateFOA2018-07-27T01:56:57Z


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