J. Phys. Chem. A 111, 419-421 (2007)

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.