1',1'''-dineopentyl-1,1''-biferrocene | 869893-82-3

• 分子结构分类: 有机化合物 - 碳氢化合物 - 芳香烃
• 英文名称: 1',1'''-dineopentyl-1,1''-biferrocene
• 英文别名: Dineopentylbiferrocene；5-cyclopenta-2,4-dien-1-ylcyclopenta-1,3-diene;5-(2,2-dimethylpropyl)cyclopenta-1,3-diene;iron(2+)
• CAS: 869893-82-3
• 化学式: C₃₀H₃₈Fe₂
• 分子量: 510.326
• InChiKey: FFSXVMDNMPHISQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.77
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1',1'''-dineopentyl-1,1''-biferrocene 、 7,7,8,8-四氰基对苯二醌二甲烷 以 二氯甲烷 为溶剂， 生成 dineopentylbiferrocene tetracyanoquinodimethane
  参考文献：
  名称：

  单价和二价离子固体之间的转化：双二茂铁-F1TCNQ 电荷转移复合物中的离子（I）-离子（II）相变

  摘要：

  在由二新戊基二茂铁 (D) 和氟代四氰基醌二甲烷 (A) 组成的新分子固体中观察到“离子（I）-离子（II）”电荷转移跃迁。材料是单声道...

  DOI：

  10.1143/jpsj.74.2214
• 作为产物：
  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

文献信息

• Charge-Transfer Salts of Biferrocene Derivatives with F₂- and F₄-Tetracyanoquinodimethane: Correlation Between Donor–Acceptor Ratios and Cation Valence States
  作者：Tomoyuki Mochida、Yusuke Funasako、Eri Nagabuchi、Hatsumi Mori

  DOI：10.1021/cg500006e

  日期：2014.3.5

  ([D1]2[F4TCNQ]3), and 1:1 ([D2][F4TCNQ], [D4][F2TCNQ], [D4][F4TCNQ], [D5][F4TCNQ]). [Ni(mnt)2] produced a 1:1 salt [D3][Ni(mnt)2]. Although the biferrocenium salts reported to date contain only monocations, the cation valence in these salts decreases as the donor/acceptor ratio increases; the 1:3 and 1:2 salts contain biferrocenium dications, the 1:1 salts contain mixed-valence biferrocenium monocations, and

  带有支链烷基取代基[1'-R 1 -1 ‴ -R 2 -1,1 '' -二茂铁的二茂铁衍生物的电荷转移盐；制备R 1＝ R 2＝异丙硫基（D1），异丙基（D2），异丁基（D3），新戊基（D4），和R 1＝异丁基和R 2＝新戊基（D5）]，并进行晶体学表征。F 2和F 4-四氰基喹二甲烷（TCNQ）生产的D / A比为1：3的盐（[ D1 ] [F 2 TCNQ] 3，[ D2 ] [F2 TCNQ] 3），1：2（[ D2 ] [F 4 TCNQ] 2，[ D3 ] [F 4 TCNQ] 2），2：3（[ D1 ] 2 [F 4 TCNQ] 3）和1： 1（[ D2 ] [F 4 TCNQ]，[ D4 ] [F 2 TCNQ]，[ D4 ] [F 4 TCNQ]，[ D5 ] [F 4 TCNQ]）。[Ni（mnt）2 ]产生1：1的盐[ D3 ] [Ni（mnt）2]。尽管迄今报道的双二
• Chemical control of the monovalent–divalent electron-transfer phase transition in biferrocenium–TCNQ salts
  作者：Tomoyuki Mochida、Yusuke Funasako、Kousuke Takazawa、Masashi Takahashi、Michio M. Matsushita、Tadashi Sugawara

  DOI：10.1039/c4cc01296h

  日期：——

  An ionic molecular crystal of (dineopentylbiferrocene)(F₁TCNQ)₃ exhibits a phase transition from a monovalent state (D⁺A₃⁻) to a divalent state (D²⁺A₃²⁻) at around 120 K.

  (dineopentylbiferrocene)(F1TCNQ)的离子分子晶体在约120 K时从单价态（D + A3-）向二价态（D2 + A32-）发生相变。
• A biferrocenium salt containing paramagnetic tetracyanoquinodimethane hexamers: charge disproportionation via donor–acceptor interactions
  作者：Tomoyuki Mochida、Yusuke Funasako、Kazuyuki Takahashi、Makoto Inokuchi、Takahiro Sakurai、Shohei Ikeda、Hitoshi Ohta、Hatsumi Mori、Mikio Uruichi

  DOI：10.1039/c4cc06888b

  日期：——

  [Dineopentyl-biferrocene]₂[Cl₁TCNQ]₇, which has a high donor–acceptor ratio of 2 : 7, contains a linear paramagnetic hexamer of Cl₁TCNQ.

  [Dineopentyl-biferrocene]2[Cl1TCNQ]7，其给受体比为2：7，包含一个线性顺磁性六聚体Cl1TCNQ。