[(η(5)-C5H5)Rh(η(5)-C5tBu3H2)]BF4 | 204570-80-9

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: [(η(5)-C5H5)Rh(η(5)-C5tBu3H2)]BF4
• 英文别名: cyclopenta-1,3-diene;rhodium(3+);1,2,5-tritert-butylcyclopenta-1,3-diene;tetrafluoroborate
• CAS: 204570-80-9
• 化学式: BF₄*C₂₂H₃₄Rh
• 分子量: 488.222
• InChiKey: SOSIASKHFABKRI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 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：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  ferrocenium(III) tetrafluoroborate 、 cyclopenta-1,3-diene;3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene;rhodium(3+) 以 丙酮 为溶剂， 以33%的产率得到[(η(5)-C5H5)Rh(η(5)-C5tBu3H2)]BF4
  参考文献：
  名称：

  Rhodocenium Complexes Bearing the 1,2,3-Tri-tert-butylcyclopentadienyl Ligand:  Redox-Promoted Synthesis and Mechanistic, Structural and Computational Investigations

  摘要：

  Single-electron oxidation of rhodium complexes containing the 1,2,3,5-eta-penta-2,4-dienediyl ligand was conducted by electrochemical and chemical means. In all cases, rhodocenium complexes bearing the eta(5)-1,2,3-tri-tert-butylcyclopentadienyl ligand were produced in good yield. The results of single-crystal X-ray diffraction studies revealed the solid-state structures of [Rh(eta(5)-C5H5)(eta(5)-(C5Bu3H2)-Bu-t)][PF6] (10a(+)) and [Rh(eta(5)-C5H5)(eta(5)-(C5Bu3H2)-Bu-t)][BF4] (10b(+)), The steric strain in these molecules is apparently relieved by in-plane distortions of the bond lengths and angles of the tri-tert-butylcyclopentadienyl ligand. The results of a deuterium-labeling study revealed the stereochemistry of the ring-closure reaction. Computational studies using the PM3 semiempirical Hamiltonian suggest that oxidation of the pentadienediyl complexes involves removal of an electron from a molecular orbital centered on the pentadienediyl Ligand.

  DOI：

  10.1021/om9707735