The effect of local crystalline environment on hydrogen atom behavior in molecular complexes of a proton sponge

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dc.contributor.authorJones, AOFen_AU
dc.contributor.authorKallay, AAen_AU
dc.contributor.authorLloyd, Hen_AU
dc.contributor.authorMcIntyre, GJen_AU
dc.contributor.authorWilson, CCen_AU
dc.contributor.authorThomas, LHen_AU
dc.date.accessioned2021-12-17T04:11:43Zen_AU
dc.date.available2021-12-17T04:11:43Zen_AU
dc.date.issued2016-03-07en_AU
dc.date.statistics2021-12-07en_AU
dc.description.abstractProton behavior within the hydrogen bond (HB) networks of five molecular complexes of the proton sponge DMAN and different organic acids is investigated by single-crystal neutron diffraction. The complexes form with either 2:1 (acid:DMAN) or 1:1 stoichiometric ratios and contain common structural motifs. All show proton transfer from an acid to DMAN, forming a DMANH+ moiety and hydrogen-bonded acid dimers; complexes with halobenzoic acids have acid molecules linked by short, strong, charge-assisted HBs, while all complexes contain a short, strong, intramolecular N–H···N HB in DMANH+. The hydrogen atom behavior within the short, strong HBs, accurately described from the neutron data, is rationalized in terms of weak interactions in the local crystal environment, with the position of the proton within both sets of short, strong HBs affected by a combination of the weak interactions in the vicinity of the HBs. A correlation is also found between the thermal motion of the bound proton in the N–H···N HB of DMANH+ and nearby oxygen atoms when they are sufficiently close to one another. This work shows that all interactions in the local environment combine to determine the behavior of protons within short, strong HBs and that, by taking these interactions into account, further control over the crystal structure and properties may be achievable. © 2016 American Chemical Societyen_AU
dc.identifier.citationJones, A. O. F., Kallay, A. A., Lloyd, H., McIntyre, G. J., Wilson, C. C., & Thomas, L. H. (2016). The effect of local crystalline environment on hydrogen atom behavior in molecular complexes of a proton sponge. Crystal Growth & Design, 16(4), 2123–2129. doi:10.1021/acs.cgd.5b01788en_AU
dc.identifier.issn1528-7505en_AU
dc.identifier.issue4en_AU
dc.identifier.journaltitleCrystal Growth & Designen_AU
dc.identifier.pagination2123-2129en_AU
dc.identifier.urihttps://doi.org/10.1021/acs.cgd.5b01788en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/12552en_AU
dc.identifier.volume16en_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectHydrogenen_AU
dc.subjectPeptidesen_AU
dc.subjectProteinsen_AU
dc.subjectMoleculesen_AU
dc.subjectOxygenen_AU
dc.subjectMonocrystalsen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectCrystal structureen_AU
dc.titleThe effect of local crystalline environment on hydrogen atom behavior in molecular complexes of a proton spongeen_AU
dc.typeJournal Articleen_AU
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