cyclopenta-1,3-diene;3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene;rhodium(3+) | 134323-46-9

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 英文名称: cyclopenta-1,3-diene;3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene;rhodium(3+)
• CAS: 134323-46-9
• 化学式: C₂₂H₃₅Rh
• 分子量: 402.425
• InChiKey: QVVGTVGEKBNQIF-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：

  ferrocenium hexafluorophosphate 、 cyclopenta-1,3-diene;3,4-ditert-butyl-6,6-dimethylhepta-1,4-diene;rhodium(3+) 以 not given 为溶剂， 生成 [(η(5)-C5H5)Rh(η(5)-C5tBu3H2)]PF6
  参考文献：
  名称：

  Facile, Redox-Promoted Formation of Rhodocenium Complexes Bearing the 1,2,3-Tri-tert-butylcyclopentadienyl Ligand

  摘要：

  Although pentadienediyl complex 6b does not react when heated for months in refluxing toluene, it rapidly converts to the rhodocenium product 7b(+) when subjected to electrochemical or chemical oxidizing conditions. Oxidation of the indenyl pentadienediyl complex 6a likewise affords rhodocenium complex 7a(+).

  DOI：

  10.1021/om9608871

文献信息

• Rhodocenium Complexes Bearing the 1,2,3-Tri-<i>tert</i>-butylcyclopentadienyl Ligand:  Redox-Promoted Synthesis and Mechanistic, Structural and Computational Investigations
  作者：Bernadette T. Donovan-Merkert、C. Reid Clontz、Leslie M. Rhinehart、Howard I. Tjiong、Clifford M. Carlin、Thomas R. Cundari、Arnold L. Rheingold、Ilia Guzei

  DOI：10.1021/om9707735

  日期：1998.4.1

  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.