title: Attacking boron nucleophiles: NMR properties of five-membered diazaborole rings.
abstract: 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.
authors.affiliation: Department of Chemistry, Youngstown State University, Youngstown, Ohio 44555, USA. jedelbene@ysu.edu
authors.forename: Janet E
authors.initials: JE
authors.lastname: Del Bene
authors.forename: José
authors.initials: J
authors.lastname: Elguero
authors.forename: Ibon
authors.initials: I
authors.lastname: Alkorta
authors.forename: Manuel
authors.initials: M
authors.lastname: Yañez
authors.forename: Otilia
authors.initials: O
authors.lastname: Mó
mesh_terms: 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
chemical_list: D000838:Anions; D010758:Phosphorus; D008094:Lithium; D009584:Nitrogen; D001895:Boron