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Issue 20, 2018
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79/81Br nuclear quadrupole resonance spectroscopic characterization of halogen bonds in supramolecular assemblies

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Abstract

Despite the applicability of solid-state NMR to study the halogen bond, the direct NMR detection of 79/81Br covalently bonded to carbon remains impractical due to extremely large spectral widths, even at ultra-high magnetic fields. In contrast, nuclear quadrupole resonance (NQR) offers comparatively sharp resonances. Here, we demonstrate the abilities of 79/81Br NQR to characterize the electronic changes in the C–Br⋯N halogen bonding motifs found in supramolecular assemblies constructed from 1,4-dibromotetrafluorobenzene and nitrogen-containing heterocycles. An increase in the bromine quadrupolar coupling constant is observed, which correlates linearly with the halogen bond distance (dBr⋯N). Notably, 79/81Br NQR is able to distinguish between two symmetry-independent halogen bonds in the same crystal structure. This approach offers a rapid and reliable indication for the occurrence of a halogen bond, with experimental times limited only by the observation of 79/81Br NQR resonances.

Graphical abstract: 79/81Br nuclear quadrupole resonance spectroscopic characterization of halogen bonds in supramolecular assemblies

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Publication details

The article was received on 07 Mar 2018, accepted on 23 Apr 2018 and first published on 30 Apr 2018


Article type: Edge Article
DOI: 10.1039/C8SC01094C
Citation: Chem. Sci., 2018,9, 4555-4561
  • Open access: Creative Commons BY license
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    79/81Br nuclear quadrupole resonance spectroscopic characterization of halogen bonds in supramolecular assemblies

    P. Cerreia Vioglio, P. M. J. Szell, M. R. Chierotti, R. Gobetto and D. L. Bryce, Chem. Sci., 2018, 9, 4555
    DOI: 10.1039/C8SC01094C

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