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

Author:
Cosimi, Elena, Trapp, Nils, Ebert, Marc-Olivier, Wennemers, Helma
Source:
Chemical communications 2019 v.55 no.16 pp. 2253-2256
ISSN:
1364-548X
Subject:
amides, chemical reactions, nuclear magnetic resonance spectroscopy, solvents
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.
Agid:
6312527