DOI: 10.1021/jp067823g

Attacking Boron Nucleophiles: NMR Properties of Five-Membered Diazaborole Rings

This paper reports computed NMR spectral data for the diazaborole anion (C₂H₄B₁N₂^-) and the corresponding neutral five-membered rings with B−H (C₂H₅B₁N₂, diazaborole) and B−Li (C₂H₄B₁Li₁N₂, Li−diazaborole) bonds, which are the central moieties of newly synthesized nucleophilic organoboryl five-membered rings, recently reported by Segawa et al. (Science2006, 314, 113). Both spin−spin coupling constants and chemical shifts were obtained using high-level ab initio calculations. These data are a necessary complement to the very scarce experimental information available.