[(C5Me5)Al(9-phenyl-9-borafluorene)] | 514791-45-8

• 英文名称: [(C5Me5)Al(9-phenyl-9-borafluorene)]
• CAS: 514791-45-8
• 化学式: C₂₈H₂₈AlB
• 分子量: 402.323
• InChiKey: QFCWHBQGHIFUKZ-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：

  [(C5Me5)Al(9-phenyl-9-borafluorene)] 以 not given 为溶剂， 生成 氢化铝
  参考文献：
  名称：

  η¹ versus η⁵ Bonding Modes in Cp*Al(I) Adducts of 9-Borafluorenes

  摘要：

  The reactivity of highly Lewis acidic perfluorinated borafluorenes C12F8BR (R = C6F5, 1a; CH3, 1b) and the nonfluorinated 9-phenyl-9-borafluorene (2) toward [Cp*Al](4) was investigated. The reaction of 1 with [Cp*Al](4) leads to the formation of thermally robust eta(1) Lewis acid-base adducts 3a,b as the. thermodynamically favored products. Use of the less Lewis acidic 2 does not alter the mode of reactivity, with the eta(1) Lewis acid-base 4 formed preferentially. Reduction of 2 to the 9-boratafluorene 2.Li-2(THF)(n) is readily accomplished in THF solution. However, reaction of 2.Li-2(THF)(n) with [Cp*AlCl2](2) or Cp*AlCl2(THF), 5, affords aluminum metal, 2.THF, and Cp*H as the main identifiable products. Compounds 3a, 3b, 4, and 5 were fully characterized including their X-ray structures. A DFT computational study was conducted to probe the reason for the strong preference for eta(1) bonding, which essentially stems from the localization of aromaticity in the flanking phenyl rings in the 9-borafluorene ring system.

  DOI：

  10.1021/om0209935
• 作为产物：
  描述：

  2,2'-双溴双苯 在 n-C₄H₉Li 作用下， 以 乙醚 、 甲苯 为溶剂， 生成 [(C5Me5)Al(9-phenyl-9-borafluorene)]
  参考文献：
  名称：

  η¹ versus η⁵ Bonding Modes in Cp*Al(I) Adducts of 9-Borafluorenes

  摘要：

  The reactivity of highly Lewis acidic perfluorinated borafluorenes C12F8BR (R = C6F5, 1a; CH3, 1b) and the nonfluorinated 9-phenyl-9-borafluorene (2) toward [Cp*Al](4) was investigated. The reaction of 1 with [Cp*Al](4) leads to the formation of thermally robust eta(1) Lewis acid-base adducts 3a,b as the. thermodynamically favored products. Use of the less Lewis acidic 2 does not alter the mode of reactivity, with the eta(1) Lewis acid-base 4 formed preferentially. Reduction of 2 to the 9-boratafluorene 2.Li-2(THF)(n) is readily accomplished in THF solution. However, reaction of 2.Li-2(THF)(n) with [Cp*AlCl2](2) or Cp*AlCl2(THF), 5, affords aluminum metal, 2.THF, and Cp*H as the main identifiable products. Compounds 3a, 3b, 4, and 5 were fully characterized including their X-ray structures. A DFT computational study was conducted to probe the reason for the strong preference for eta(1) bonding, which essentially stems from the localization of aromaticity in the flanking phenyl rings in the 9-borafluorene ring system.

  DOI：

  10.1021/om0209935