Measurement of electric fields experienced by urea guest molecules in the 18-crown-6/urea (1:5) host–guest complex: an experimental reference point for electric-field-assisted catalysis

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dc.contributor.authorShi, MWen_AU
dc.contributor.authorThomas, SPen_AU
dc.contributor.authorHathwar, VRen_AU
dc.contributor.authorEdwards, AJen_AU
dc.contributor.authorPiltz, ROen_AU
dc.contributor.authorJayatilaka, Den_AU
dc.contributor.authorKoutsantonis, GAen_AU
dc.contributor.authorOvergaard, Jen_AU
dc.contributor.authorNishibori, Een_AU
dc.contributor.authorIversen, BBen_AU
dc.contributor.authorSpackman, MAen_AU
dc.date.accessioned2025-03-14T02:53:03Zen_AU
dc.date.available2025-03-14T02:53:03Zen_AU
dc.date.issued2019-02-14en_AU
dc.date.statistics2025-03-11en_AU
dc.description.abstractHigh-resolution synchrotron and neutron single-crystal diffraction data of 18-crown-6/(pentakis)urea measured at 30 K are combined, with the aim of better appreciating the electrostatics associated with intermolecular interactions in condensed matter. With two 18-crown-6 molecules and five different urea molecules in the crystal, this represents the most ambitious combined X-ray/synchrotron and neutron experimental charge density analysis to date on a cocrystal or host-guest system incorporating such a large number of unique molecules. The dipole moments of the five urea guest molecules in the crystal are enhanced considerably compared to values determined for isolated molecules, and 2D maps of the electrostatic potential and electric field show clearly how the urea molecules are oriented with dipole moments aligned along the electric field exerted by their molecular neighbors. Experimental electric fields in the range of 10-19 GV m-1, obtained for the five different urea environments, corroborate independent measurements of electric fields in the active sites of enzymes and provide an important experimental reference point for recent discussions focused on electric-field-assisted catalysis. © 2019 American Chemical Societyen_AU
dc.format.mediumPrint-Electronicen_AU
dc.identifier.citationShi, M. W., Thomas, S. P., Hathwar, V. R., Edwards, A. J., Piltz, R. O., Jayatilaka, D., Koutsantonis, G. A., Overgaard, J., Nishibori, E., Iversen, B. B., & Spackman, M. A. (2019). Measurement of electric fields experienced by urea guest molecules in the 18-crown-6/urea (1:5) host–guest complex: an experimental reference point for electric-field-assisted catalysis. Journal of the American Chemical Society, 141(9), 3965-3976. doi:10.1021/jacs.8b12927en_AU
dc.identifier.issn0002-7863en_AU
dc.identifier.issn1520-5126en_AU
dc.identifier.issue9en_AU
dc.identifier.journaltitleJournal of the American Chemical Societyen_AU
dc.identifier.pagination3965-3976en_AU
dc.identifier.urihttps://doi.org/10.1021/jacs.8b12927en_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/16056en_AU
dc.identifier.volume141en_AU
dc.languageEnglishen_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectElectric fieldsen_AU
dc.subjectMoleculesen_AU
dc.subjectUreaen_AU
dc.subjectChemistryen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectSynchrotronsen_AU
dc.subjectElectrostaticsen_AU
dc.subjectDipole momentsen_AU
dc.subjectCatalysisen_AU
dc.titleMeasurement of electric fields experienced by urea guest molecules in the 18-crown-6/urea (1:5) host–guest complex: an experimental reference point for electric-field-assisted catalysisen_AU
dc.typeJournal Articleen_AU
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