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Combined experimental and theoretical study of long-range H-F interactions in α-fluoro amides.

Elena Cosimi, Nils Trapp, Marc-Olivier Ebert, Helma Wennemers
Chemical Communications : Chem Comm 2019 January 31
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.

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