[(8a,9,9a-η)-9-(η(5)-cyclopentadienyl)-9-nickelafluorenyl](η5-pentamethylcyclopentadienyl)nickel(II) | 1158840-44-8

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: [(8a,9,9a-η)-9-(η(5)-cyclopentadienyl)-9-nickelafluorenyl](η5-pentamethylcyclopentadienyl)nickel(II)
• 英文别名: cyclopenta-1,3-diene;nickel(2+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;phenylbenzene
• CAS: 1158840-44-8
• 化学式: C₂₇H₂₈Ni₂
• 分子量: 469.899
• InChiKey: MANXOPTZCXVRGF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.3
• 重原子数：
  29
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  ferrocenium hexafluorophosphate 、 [(8a,9,9a-η)-9-(η(5)-cyclopentadienyl)-9-nickelafluorenyl](η5-pentamethylcyclopentadienyl)nickel(II) 以 二氯甲烷 为溶剂， 以74%的产率得到
  参考文献：
  名称：

  Nickelacyclic-Cobaltocene vs. Nickelacyclic-Nickelocene. Synthesis, X-ray Structures, Electron Transfer Activity, EPR Spectroscopy, and Theoretical Calculations

  摘要：

  Reactions of 9-nickelafluorenyllithium with cobalt and nickel pentamethylcyclopentadienyl-acetylacetonates resulted in the formation of the novel nickelacyclic-cobaltocene 2 and nickelacyclic-nickelocene 3, respectively, in which the central metal atom is bonded to the nickelafluorenyl ring. On the basis of their redox propensity, compounds 2 and 3 were oxidized to the corresponding monocations [2](+) and [3](+). The crystal and molecular structures of both the redox couples were determined by single-crystal X-ray analysis. In spite of their structural similarity, they display a rather different electron transfer ability. To throw light on such an aspect, the pertinent redox couples have been examined by EPR spectroscopy and the nature of the frontier orbitals involved in the redox activity of the neutral precursors has been supported by extended Hckel theoretical calculations.

  DOI：

  10.1021/ic900329w
• 作为产物：
  描述：

  [η5-(pentamethylcyclopentadienyl)Ni(acac)] 、 (η2-(1-(η5-cyclopentadienyl))-1-nickelafluorenyl)lithium(diethyl ether)2 以 乙醚 为溶剂， 以58%的产率得到[(8a,9,9a-η)-9-(η(5)-cyclopentadienyl)-9-nickelafluorenyl](η5-pentamethylcyclopentadienyl)nickel(II)
  参考文献：
  名称：

  [(8a,9,9a-η)-9-(η⁵-Cyclopentadienyl)-9-nickelafluorenyl](η⁵-pentamethylcyclopentadienyl)nickel(II)

  摘要：

  The title compound, [Ni-2(C5H5)(C10H15)(C12H8)] or [Ni-(C10H15){Ni(C5H5)(C12H8)}], is a rare example (and the first obtained from nickelafluorenyllithium) of an analogue of nickelocene in which the central Ni atom is coordinated to one pentamethylcyclopentadienyl ring and one nickelafluorenyl ring. Both rings lie almost parallel to one another: the dihedral angle between the planes which include these rings is 4.4 (1)degrees. Slip parameter analysis indicates that the bonding mode of the central Ni atom to the nickelacyclic ring is between eta(3) and eta(5). Two-dimensional layers of molecules are formed by C-H center dot center dot center dot pi interactions.

  DOI：

  10.1107/s0108270108019239