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

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• 作者：Janet E. Del Bene ; José ; Elguero ; Ibon Alkorta ; Manuel Y&aacute ; ñ ; ez ; Otilia Mó
• 刊名：Journal of Physical Chemistry A
• 出版年：2007
• 出版时间：January 25, 2007
• 年：2007
• 卷：111
• 期：3
• 页码：419 - 421
• 全文大小：37K
• 年卷期：v.111,no.3(January 25, 2007)
• ISSN：1520-5215

文摘

This paper reports computed NMR spectral data for the diazaborole anion (C₂H₄B₁N₂^-) and the correspondingneutral 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 chemicalshifts were obtained using high-level ab initio calculations. These data are a necessary complement to thevery scarce experimental information available.