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. (Science 2006, 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.
Del Bene
Janet E
JE
Department of Chemistry, Youngstown State University, Youngstown, Ohio 44555, USA. jedelbene@ysu.edu
Elguero
José
J
Alkorta
Ibon
I
Yañez
Manuel
M
Mó
Otilia
O
D000838:Anions; D001895:Boron / Q000737:chemistry*; D002627:Chemistry, Physical / Q000379:methods*; D008094:Lithium / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008962:Models, Theoretical; D009584:Nitrogen / Q000737:chemistry; D016011:Normal Distribution; D010758:Phosphorus / Q000737:chemistry
D000838:Anions; D010758:Phosphorus; D008094:Lithium; D009584:Nitrogen; D001895:Boron