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

Mingwen Shi, Sajesh Thomas, Venkatesha R. Hathwar, Alison J. Edwards, Ross O. Piltz, Dylan Jayatilaka, George Koutsantonis, Jacob Overgaard, Eiji Nishibori, Bo Iversen, Mark Spackman

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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.

Original languageEnglish
Article number10.1021/jacs.8b12927
Pages (from-to)3965-3976
Number of pages12
JournalJournal of the Amercian Chemical Society
Volume141
Issue number9
DOIs
Publication statusPublished - 7 Mar 2019

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