Influence of fluorine substituents on the NMR properties of phenylboronic acids |
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| Authors: | Błażej Gierczyk Marcin Kaźmierczak Łukasz Popenda Andrzej Sporzyński Grzegorz Schroeder Stefan Jurga |
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| Institution: | 1. Faculty of Chemistry, Adam Mickiewicz University in Poznań, , 61‐614 Poznań, Poland;2. NanoBioMedical Centre, Adam Mickiewicz University in Poznań, , 61‐614 Poznań, Poland;3. Faculty of Chemistry, Warsaw University of Technology, , 00‐664 Warsaw, Poland;4. Faculty of Physics, Adam Mickiewicz University in Poznań, , 61‐614 Poznań, Poland |
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| Abstract: | The paper presents results of a systematic NMR studies on fluorinated phenylboronic acids. All possible derivatives were studied. The experimental 1H, 13C, 19F, 11B, and 17O spectral data were compared with the results of theoretical calculations. The relation between the calculated natural bond orbital parameters and spectral data (chemical shifts and coupling constants) is discussed. The first examples of 10B/11B isotopic effect on the 19F spectra and 4JFO scalar coupling in organic compounds are reported. Copyright © 2014 John Wiley & Sons, Ltd. |
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| Keywords: | arylboronic acid NMR spectroscopy DFT calculation |
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