Tuning proton disorder in 3,5-dinitrobenzoic acid dimers: the effect of local environment

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dc.contributor.authorJones, AOFen_AU
dc.contributor.authorBlagden, Nen_AU
dc.contributor.authorMcIntyre, GJen_AU
dc.contributor.authorParkin, Aen_AU
dc.contributor.authorSeaton, CCen_AU
dc.contributor.authorThomas, LHen_AU
dc.contributor.authorWilson, CCen_AU
dc.date.accessioned2013-03-14T02:06:28Zen_AU
dc.date.available2013-03-14T02:06:28Zen_AU
dc.date.issued2013-01-04en_AU
dc.date.statistics2013-03-14en_AU
dc.description.abstractThe carboxylic acid dimer is a frequently observed intermolecular association used in crystal engineering and design, which can show proton disorder across its hydrogen bonds. Proton disorder in benzoic acid dimers is a dynamic, temperature-dependent process whose reported occurrence is still relatively rare. A combination of variable temperature X-ray and neutron diffraction has been applied to demonstrate the effect of local crystalline environment on both the degree and onset of proton disorder in 3,5-dinitrobenzoic acid dimers. Dimers which have significantly asymmetric local intermolecular interactions are found to have a higher onset temperature for occupation of a second hydrogen atom site to be observed, indicating a greater energy asymmetry between the two configurations. Direct visualization of the electron density of hydrogen atoms within these dimers using high resolution X-ray diffraction data to characterize this disorder is shown to provide remarkably good agreement with that derived from neutron data. © 2013, American Chemical Societyen_AU
dc.identifier.citationJones, A.O.F., Blagden, N., McIntyre, G.J., Parkin, A., Seaton, C.C., Thomas, L.H., Wilson, C.C. (2013). Tuning proton disorder in 3,5-dinitrobenzoic acid dimers: the effect of local environment. Crystal Growth & Design, 13(2), 497-509. doi:10.1021/cg300906jen_AU
dc.identifier.govdoc4891en_AU
dc.identifier.issn1528-7483en_AU
dc.identifier.issue2en_AU
dc.identifier.journaltitleCrystal Growth & Designen_AU
dc.identifier.pagination497-509en_AU
dc.identifier.urihttp://dx.doi.org/10.1021/cg300906jen_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/4523en_AU
dc.identifier.volume13en_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectBenzoic aciden_AU
dc.subjectTemperature dependenceen_AU
dc.subjectCarboxylic acidsen_AU
dc.subjectComplexesen_AU
dc.subjectMigrationen_AU
dc.subjectBiologyen_AU
dc.titleTuning proton disorder in 3,5-dinitrobenzoic acid dimers: the effect of local environmenten_AU
dc.typeJournal Articleen_AU
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