Proton location in acid⋯pyridine hydrogen bonds of multi-component crystals

View/ Open
seaton_2014.pdf (1.009Mb)
Download
Publication date
2014Author
Seaton, Colin C.Rights
(c) 2014 Royal Chemical Society. Full-text reproduced in accordance with the publisher's self-archiving policy.Peer-Reviewed
YesOpen Access status
openAccessAccepted for publication
17/04/2014
Metadata
Show full item recordAbstract
The 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.Version
Accepted manuscriptCitation
Seaton CC (2014) Proton location in acid⋯pyridine hydrogen bonds of multi-component crystals. CrystEngComm. 16(26): 5878-5886.Link to Version of Record
https://doi.org/10.1039/C4CE00043AType
Articleae974a485f413a2113503eed53cd6c53
https://doi.org/10.1039/C4CE00043A