Abstract
Conventional Nuclear Magnetic Resonance (NMR) analysis relies on H-H/C-H interactions. However, these interactions are sometimes insufficient for an accurate and precise NMR analysis.
In this study, we show that (31)P NMR parameters can provide critical structural insights into the stereochemistry of phosphorus-containing compounds. For this purpose, we prepared a set of model phosphorus-based pro-line derivatives, separated diastereoisomers, and determined their absolute configuration by single-crystal X-ray diffraction.
After supplementing these results by electronic circular dichroism (ECD) spec-troscopy, we combined experimental data and DFT calculations from our model compounds to perform a detailed conformational analysis, thereby determining their relative configuration. Overall, our findings establish an experimental paradigm for combining (31)P NMR spectroscopy with other optical methods to facilitate the stereochemical analysis of phosphorus-containing compounds.