Attacking boron nucleophiles:: NMR properties of five-membered diazaborole rings

被引：11

作者：

Del Bene, Janet E. ^{[1
]}

Elguero, Jose

Alkorta, Ibon

Yanez, Manuel

Mo, Otilia

机构：

[1] Youngstown State Univ, Dept Chem, Youngstown, OH 44555 USA

[2] CSIC, Inst Quim Med, E-28006 Madrid, Spain

[3] Univ Autonoma Madrid, Dept Quim, E-28049 Madrid, Spain

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2007年 / 111卷 / 03期

关键词：

D O I：

10.1021/jp067823g

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：419 / 421

页数：3

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