Beilstein J. Org. Chem.2023,19, 36–56, doi:10.3762/bjoc.19.4
/RMSD = 6.9/8.5 ppm and 6.8/9.1 ppm, respectively, over an experimental chemical shift range of −181 to 356 ppm. Due to the unexplained failures observed, we recommend use of more than one method when looking at novel structures.
Keywords: calculations; DFT; phosphorusNMR; scaling methods
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Graphical Abstract
Figure 1:
Training set of tri- and tetracoordinate phosphorus compounds; chemical shifts are in ppm, referenc...
Beilstein J. Org. Chem.2017,13, 2186–2213, doi:10.3762/bjoc.13.219
]. To check the achievement of phosphonate hydrolysis, phosphorusNMR is a method of choice and can also eventually detect side reactions. Indeed, with some substrates it was found that the P–C bond can be cleaved when treated with concentrated HCl as first reported by Redmore et al. [130]. For instance
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Graphical Abstract
Figure 1:
Summary of the synthetic routes to prepare phosphonic acids detailed in this review. The numbers in...