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
- Ming W. ShiMing W. ShiSchool of Molecular Sciences, University of Western Australia, 35 Stirling Highway, Crawley, WA 6009, AustraliaMore by Ming W. Shi,
- Sajesh P. ThomasSajesh P. ThomasSchool of Molecular Sciences, University of Western Australia, 35 Stirling Highway, Crawley, WA 6009, AustraliaCenter for Materials Crystallography and Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C, DenmarkMore by Sajesh P. Thomas,
- Venkatesha R. HathwarVenkatesha R. HathwarCenter for Materials Crystallography and Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C, DenmarkDivision of Physics, Faculty of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571, JapanMore by Venkatesha R. Hathwar,
- Alison J. EdwardsAlison J. EdwardsAustralian Nuclear Science and Technology Organization, Australian Centre for Neutron Scattering, New Illawarra Road, Lucas Heights, New South Wales 2234, AustraliaMore by Alison J. Edwards,
- Ross O. PiltzRoss O. PiltzAustralian Nuclear Science and Technology Organization, Australian Centre for Neutron Scattering, New Illawarra Road, Lucas Heights, New South Wales 2234, AustraliaMore by Ross O. Piltz,
- Dylan JayatilakaDylan JayatilakaSchool of Molecular Sciences, University of Western Australia, 35 Stirling Highway, Crawley, WA 6009, AustraliaMore by Dylan Jayatilaka,
- George A. KoutsantonisGeorge A. KoutsantonisSchool of Molecular Sciences, University of Western Australia, 35 Stirling Highway, Crawley, WA 6009, AustraliaMore by George A. Koutsantonis,
- Jacob OvergaardJacob OvergaardCenter for Materials Crystallography and Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C, DenmarkMore by Jacob Overgaard,
- Eiji NishiboriEiji NishiboriDivision of Physics, Faculty of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8571, JapanMore by Eiji Nishibori,
- Bo B. IversenBo B. IversenCenter for Materials Crystallography and Department of Chemistry, Aarhus University, Langelandsgade 140, DK-8000 Aarhus C, DenmarkMore by Bo B. Iversen, and
- Mark A. Spackman*Mark A. Spackman*[email protected]School of Molecular Sciences, University of Western Australia, 35 Stirling Highway, Crawley, WA 6009, AustraliaMore by Mark A. Spackman
Abstract
High-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.
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