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.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1039/c8cc09987a | DOI Listing |
Publication Analysis
Top Keywords
combined experimental
8
α-fluoro amides
8
experimental theoretical
4
theoretical study
4
study long-range
4
long-range h-f
4
h-f interactions
4
interactions α-fluoro
4
amides combined
4
experimental computational
4
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!