Issue 16, 2019

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

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

Supplementary files

Article information

Article type
Communication
Submitted
17 12 2018
Accepted
16 1 2019
First published
16 1 2019
This article is Open Access
Creative Commons BY-NC license

Chem. Commun., 2019,55, 2253-2256

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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