1-bromo-1'-neopentylferrocene | 869893-85-6

• 英文名称: 1-bromo-1'-neopentylferrocene
• CAS: 869893-85-6
• 化学式: C₁₅H₁₉BrFe
• 分子量: 335.067
• InChiKey: PLZFHFJEKNPPSY-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'-neopentylferrocene 在 copper 作用下， 以 neat (no solvent) 为溶剂， 以62.2%的产率得到1',1'''-dineopentyl-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-hydroxyneopentyl)ferrocene 、 lithium aluminium tetrahydride 在 aluminum chloride 作用下， 以 乙醚 为溶剂， 以70.3%的产率得到1-bromo-1'-neopentylferrocene
  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

文献信息

• Syntheses and Properties of Multiferrocenylated Corannulenes
  作者：Berit Topolinski、Bernd M. Schmidt、Sergej Schwagerus、Michael Kathan、Dieter Lentz

  DOI：10.1002/ejic.201402667

  日期：2014.11

  The syntheses and properties of corannulenes bearing different numbers and types of ferrocenyl groups are described. Six different monoferrocenylated corannulenes were synthesized, and the crystal structure of 1-corannulenyl-1′-(ferrocenyl)benzene was elucidated by single-crystal X-ray analysis. Further, diferrocenylated corannulenes bearing methyl or trifluoromethyl groups are reported. Buckybowls

  描述了具有不同数量和类型的二茂铁基团的芴烯的合成和性质。合成了六种不同的单二茂铁基二茂铁，并通过单晶X射线分析阐明了1-二茂铁基-1'-(二茂铁基)苯的晶体结构。此外，还报道了带有甲基或三氟甲基基团的二铁烯基化二烯。具有四个和五个二茂铁基取代基的 Buckybowls 由四溴环烯和对称的五氯环烯合成。通过单晶 X 射线分析确定了四亚铁基化二烯的分子结构和果壳状晶体堆积。此外，本文提出的所有化合物均在溶液中进行电化学和光学测量。