| 309255-52-5

• CAS: 309255-52-5；309255-56-9；402848-79-7
• 化学式: C₅₆H₆₄Al₈
• 分子量: 952.976
• InChiKey: WFMAACKTZGFPQG-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

• 作为产物：
  描述：

  dimethylaluminum hydride 、 (phenylethynyl)dimethylaluminum 以 neat (no solvent) 为溶剂， 以40%的产率得到
  参考文献：
  名称：

  New Carbaalanes Containing Clusters of Aluminum and Carbon Atoms:  (AlEt)₈(CCH₂C₆H₅)₅H, (AlMe)₈(CCH₂C₆H₅)₅(C⋮C-C₆H₅), and (AlMe)₇(CCH₂CH₃)₄H₂. Quantum Chemical Characterization

  摘要：

  The open carbaalane cluster (AlEt)(7)(C=CHC6H5)(2)(CCH2C6H5)(3)H (2), which was obtained in our group only recently, reacted with an excess of diethylaluminum hydride with hydroalumination of its C=C double bonds and formation of the compound (AlEt)(8)-(CCH2C6H5)(5)H (4). The central cluster of the product comprises a cube of eight Al atoms, five faces of which are occupied by C-benzyl groups; the sixth face is bridged by a hydrogen atom. The carbaalane (AlMe)(8)(CCH2C6H5)(5)(C=CC6H5) (5) was obtained by hydroalumination of Me2AlC=CC6H5 by Me2AlH at 60 degreesC. Its structure is similar to that of 3, but the bridging hydride ligand has been replaced by an ethynyl group, which is coordinated to four Al atoms acid shows a quite unusual C=C stretching vibration of 1956 cm(-1). The first carbaalane possessing only aliphatic substituents, (AlMe)(7)(CCH2CH3)(4)H-2 (6), was obtained by the reaction of Me2AlC=CCH3 with Me2AlH. Its structure contains an Al7C4 cluster, which is quite similar to that of the closo-borate [B11H11](2-) All intense emission of a cluster vibration characteristic for carbaalanes was assigned at about 325 cm(-1) in the Raman spectra. The structure and bonding of arachno-type cluster compounds related to 4 were investigated by quantum chemical calculations. A delocalized multicenter bonding situation was verified with only weak direct Al-Al interactions.

  DOI：

  10.1021/om000244s