Probing the 11B quadrupolar and chemical shielding tensors in a pair of organoboron enantiomers

Chirality plays a fundamental role in numerous scientific fields, yet the electronic structures of chiral compounds, particularly enantiomers, remain insufficiently understood. In this study, we address this gap by investigating the electronic structure of a chiral pair through single-crystal Nuclear Magnetic Resonance (NMR) spectroscopy, complemented by x-ray diffraction and Density Functional Theory (DFT) calculations. The combination of these techniques allows for a precise determination of electronic environments of chiral molecules, offering direct insights into the subtle differences between enantiomers. Our results demonstrate the robustness of single-crystal NMR in resolving the NMR interaction tensors of enantiomers, highlighting its potential for future applications in stereochemical analysis. This study not only advances our understanding of chiral electronic structures but also paves the way for more accurate characterization of chiral compounds in various scientific contexts.