(η5-C5Me5)2Yb(4,4-dimethyl-2-pentyne) | 644967-71-5

• 英文名称: (η5-C5Me5)2Yb(4,4-dimethyl-2-pentyne)
• 英文别名: Cp*2Yb(4,4-dimethyl-2-pentyne)
• CAS: 644967-71-5
• 化学式: C₂₇H₄₂Yb
• 分子量: 539.67
• InChiKey: QZCAYCHPIKZTLQ-UHFFFAOYSA-N

计算性质

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

反应信息

• 作为产物：
  描述：

  bis(pentamethylcyclopentadienyl)ytterbium 、 4,4-二甲基-2-戊炔 以 正己烷 为溶剂， 以83%的产率得到(η5-C5Me5)2Yb(4,4-dimethyl-2-pentyne)
  参考文献：
  名称：

  Bonding of H₂, N₂, Ethylene, and Acetylene to Bivalent Lanthanide Metallocenes:  Trends from DFT Calculations on Cp₂M and Cp*₂ M (M = Sm, Eu, Yb) and Experiments with Cp*₂Yb

  摘要：

  The results of DFT calculations have been used to define the trends in the interactions of H-2, N-2, C2H4, C2H2, and C2Me2 with the bivalent lanthanide metallocenes CP2M (CP = eta(5)- C5H5) and CP*M-2 (Cp* = eta(5)-C5Me5), where M = Sm, Eu, Yb. These results, together with those previously published for the bonding of CO to Cp2M (M = Ca, Eu, Yb), suggest that the interaction of these ligands with the lanthanide metallocenes results from a subtle balance between attractive (dipole-dipole or dipole-induced dipole) and repulsive (electron-electron repulsion within the f shell) forces. The balance between the attractive and repulsive forces, and therefore the net bond energy, depends on the f-electron count in these bivalent lanthanide metallocenes. The computational results are compared with experimental observations on paramagnetic CP*Eu-2 and diamagnetic ytterbocene, CP*Yb-2.

  DOI：

  10.1021/om034206v