1-bromo-1'-isopropylferrocene | 869893-80-1

• 英文名称: 1-bromo-1'-isopropylferrocene
• CAS: 869893-80-1
• 化学式: C₁₃H₁₅BrFe
• 分子量: 307.013
• InChiKey: MKCFJWJONVGKQO-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：

  1-bromo-1'-isopropylferrocene 在 copper 作用下， 以 neat (no solvent) 为溶剂， 以20.8%的产率得到1′,1‴-diisopropyl-1,1″-biferrocene
  参考文献：
  名称：

  Biferrocene−M(mnt)₂ Charge-Transfer Complexes (M = Ni, Co; mnt = Maleonitriledithiolate). Structure, Valence States, and Magnetic Properties

  摘要：

  Charge-transfer salts of branched-alkyl biferrocenes, (1', 1"'-R-2-1,1"-biferrocene)[Ni(mnt)(2)] (1a, R = isopropyl; 2a, R = dineopentyl) and (1', 1"'-R2-1,1"-biferrocene)(2)[Co(mnt)(2)](2) (1b, R = isopropyl; 2b, R = dineopentyl), were prepared. Their valence states were investigated using X-ray crystallography and Mossbauer spectroscopy. Complexes 1a and 1b show segregated-stack crystal structures that contain columns of acceptors, whereas structures of 2a and 2b, which contain bulky donors, are rather discrete. All of the complexes contain mixed-valent biferrocenium monocations. A two-step valence transition was found in complex 1a. The crystal contains two crystal log raphically independent cations: one undergoes valence localization below room temperature; the other undergoes valence localization below ca. 130 K. The former transition is derived from asymmetry of the crystal environment around the cation, whereas the latter one is caused by symmetry lowering coupled with a spin-Peierls transition (T-C = 133.2 K) associated with the dimerization of the acceptors. This compound was found to exhibit a dielectric response based on valence tautomerization. Other complexes (1b, 2a, and 2b) show a valence-trapped state. In all complexes, charge localization was found to occur through local electrostatic interactions between the donor's cationic moiety and the acceptor's electronegative moieties.

  DOI：

  10.1021/ic048285u
• 作为产物：
  描述：

  1-bromo-1'-(1-hydroxyisopropyl)ferrocene 、 lithium aluminium tetrahydride 在 aluminum chloride 作用下， 以 乙醚 为溶剂， 以68.5%的产率得到1-bromo-1'-isopropylferrocene
  参考文献：
  名称：

  Biferrocene−M(mnt)₂ Charge-Transfer Complexes (M = Ni, Co; mnt = Maleonitriledithiolate). Structure, Valence States, and Magnetic Properties

  摘要：

  Charge-transfer salts of branched-alkyl biferrocenes, (1', 1"'-R-2-1,1"-biferrocene)[Ni(mnt)(2)] (1a, R = isopropyl; 2a, R = dineopentyl) and (1', 1"'-R2-1,1"-biferrocene)(2)[Co(mnt)(2)](2) (1b, R = isopropyl; 2b, R = dineopentyl), were prepared. Their valence states were investigated using X-ray crystallography and Mossbauer spectroscopy. Complexes 1a and 1b show segregated-stack crystal structures that contain columns of acceptors, whereas structures of 2a and 2b, which contain bulky donors, are rather discrete. All of the complexes contain mixed-valent biferrocenium monocations. A two-step valence transition was found in complex 1a. The crystal contains two crystal log raphically independent cations: one undergoes valence localization below room temperature; the other undergoes valence localization below ca. 130 K. The former transition is derived from asymmetry of the crystal environment around the cation, whereas the latter one is caused by symmetry lowering coupled with a spin-Peierls transition (T-C = 133.2 K) associated with the dimerization of the acceptors. This compound was found to exhibit a dielectric response based on valence tautomerization. Other complexes (1b, 2a, and 2b) show a valence-trapped state. In all complexes, charge localization was found to occur through local electrostatic interactions between the donor's cationic moiety and the acceptor's electronegative moieties.

  DOI：

  10.1021/ic048285u