Sc(fc[NSi(t)BuMe2]2)(2-phenylpyridine(-1H))(THF) | 1034004-73-3

• 英文名称: Sc(fc[NSi(t)BuMe2]2)(2-phenylpyridine(-1H))(THF)
• CAS: 1034004-73-3
• 化学式: C₃₇H₅₄FeN₃OScSi₂
• 分子量: 713.829
• InChiKey: WEFAFIIETCZORA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  菲啶 、 Sc(fc[NSi(t)BuMe2]2)(2-phenylpyridine(-1H))(THF) 以 甲苯 为溶剂， 以77%的产率得到
  参考文献：
  名称：

  Coupling of Aromatic N-Heterocycles Mediated by Group 3 Complexes

  摘要：

  Group 3 eta(2)-N,C-pyridyl complexes supported by a ferrocene-diamide ligand have been known to mediate the coupling of eta(2)-N,C-pyridyl and coordinated-pyridine ligands with a concomitant dearomatization of the pyridine ligand. Examples reported previously by us were limited to a few cases. In order to investigate the scope of the Coupling reaction, various eta(2)-N,C-pyridyl scandium complexes were isolated and characterized. Their reactivity toward other aromatic N-heterocycles is presented along with the characterization Of file Subsequent reaction products. The coupling reaction is favored by ortho substitution, the presence of fused aromatic rings on the pyridine ligand, and chelating substrates. In one instance, the product of the coupling reaction between a scandium eta(2)-N, C-pyridyl complex and 7,8-benzoquinoline could not be isolated because a subsequent isomerization reaction was favored. The coupling reaction is not restricted to eta(2)-N,C-pyridyl fragments, and it proceeds also from CH, groups bound to the metal center and connected to a pyridine ligand. The reaction between eta(2)-N,C-imidazolyl scandium complexes and 2,2'-bipyridine is also discussed.

  DOI：

  10.1021/om900943m
• 作为产物：
  描述：

  2-苯基吡啶 、 [(1,1'-ferrocenylene(NSi(tBu)Me2)2)Sc(tetrahydrofuran)(CH2C6H3Me2-3,5)] 以 not given 为溶剂， 生成 Sc(fc[NSi(t)BuMe2]2)(2-phenylpyridine(-1H))(THF)
  参考文献：
  名称：

  钪和钇烷基配合物对芳香族氮杂环的开环反应

  摘要：

  芳族 N-杂环中的 CN 键是一种强键，其断裂主要涉及金属元素多重键的例子。我们报告了由二茂铁 1,1'-二酰胺配体支持的钪和钇苄基配合物介导的两个芳香族 N-杂环分子的 CC 耦合。与 1-甲基咪唑的反应最终导致形成与 1-甲基咪唑片段偶联的开环咪唑，该结构显示双键的扩展共轭。实验证据与这些转换中仅涉及 sigma 键一致。

  DOI：

  10.1021/ja802728k

文献信息

• Reactions of Group III Biheterocyclic Complexes
  作者：Colin T. Carver、Diego Benitez、Kevin L. Miller、Bryan N. Williams、Ekaterina Tkatchouk、William A. Goddard、Paula L. Diaconescu

  DOI：10.1021/ja902794w

  日期：2009.7.29

  Group III alkyl complexes supported by a ferrocene diamide ligand (1,1'-fc(NSi(t)BuMe(2))(2)) have been found to be reactive toward aromatic N-heterocycles such as 1-methylimidazole and pyridines. These reactions were investigated experimentally and computationally. An initial C-H activation event is followed by a coupling reaction to form biheterocyclic complexes, in which one of the rings is dearomatized

  已发现由二茂铁二酰胺配体 (1,1'-fc(NSi(t)BuMe(2))(2)) 支持的第 III 组烷基配合物对芳香族 N-杂环（如 1-甲基咪唑和吡啶）具有反应性。通过实验和计算研究了这些反应。最初的 CH 活化事件之后是偶联反应以形成双杂环复合物，其中一个环被脱芳构化。在1-甲基咪唑的情况下，双杂环化合物不能被分离并进一步导致咪唑开环产物；在吡啶的情况下，它转化为具有双键扩展共轭的异构体。根据实验和计算结果提出了两种反应的机理。