Combined experimental and theoretical study of long-range H-F interactions in α-fluoro amides
| Autor: | Cosimi, Elena, Trapp, Nils, Ebert, Marc-Olivier, Wennemers, Helma |
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| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Zdroj: | Chemical Communications, 55 (16) |
| ISSN: | 1359-7345 1364-548X |
| DOI: | 10.3929/ethz-b-000318467 |
| Popis: | 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. Chemical Communications, 55 (16) ISSN:1359-7345 ISSN:1364-548X |
| Databáze: | OpenAIRE |
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