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Issue 16, 2019
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Combined experimental and theoretical study of long-range H–F interactions in α-fluoro amides

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Abstract

A combined experimental and computational approach provided insight into the nature and conformational dependence of long-range 4JHF couplings in α-fluoro amides. The dependence of 4JHF on substituents and the solvent was investigated. H–F coupling constants determined by NMR spectroscopy are in agreement with DFT calculations. NBO analysis revealed that a favourable nF→σNH* interaction correlates with the magnitude of 4JHF.

Graphical abstract: Combined experimental and theoretical study of long-range H–F interactions in α-fluoro amides

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Publication details

The article was received on 17 Dec 2018, accepted on 16 Jan 2019 and first published on 16 Jan 2019


Article type: Communication
DOI: 10.1039/C8CC09987A
Citation: Chem. Commun., 2019,55, 2253-2256
  • Open access: Creative Commons BY-NC license
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    Combined experimental and theoretical study of long-range H–F interactions in α-fluoro amides

    E. Cosimi, N. Trapp, M. Ebert and H. Wennemers, Chem. Commun., 2019, 55, 2253
    DOI: 10.1039/C8CC09987A

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