dibenzoferrocene | 108460-81-7

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: dibenzoferrocene
• 英文别名: (η(5)-cyclopentadienyl)Fe(η(5)-fluorenyl)；(η5-fluorene)cyclopentadienyliron；[(η5-fluorenyl)Fe(cyclopentadienyl)]；cyclopenta-1,3-diene;9H-fluoren-9-ide;iron(2+)
• CAS: 108460-81-7
• 化学式: C₁₈H₁₄Fe
• 分子量: 286.156
• InChiKey: WADZWDFIHDDFGP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.11
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  (η6-fluorenyl)(η5-cyclopentadienyl)iron 以 间二甲苯 为溶剂， 生成 dibenzoferrocene
  参考文献：
  名称：

  摘要：

  The kinetics of the reversible isomerization of the zwitterionic complex [(eta (6)-C13H9)Fe(eta (5)-C5H5)] (1) into dibenzoferrocene (2) was studied by electronic spectroscopy in the temperature range from 70 to 103 degreesC. The activation parameters of the reaction 1 --> 2 were determined, E-a = 22.5 kcal mol(-1).

  DOI：

  10.1023/a:1009558109040

文献信息

• Haptotropic Rearrangements in Sandwich (Fluorenyl)(Cyclopentadienyl) Iron and Ruthenium Complexes
  作者：Evgueni Kirillov、Samia Kahlal、Thierry Roisnel、Thomas Georgelin、Jean-Yves Saillard、Jean-François Carpentier

  DOI：10.1021/om701109z

  日期：2008.2.1

  Haptotropic rearrangements in sandwich (Cp)M(ηn-Flu) (M = Fe, Ru; Flu = fluorenyl) complexes were investigated by theoretical (DFT) methods and experimental techniques as well in the iron case. The molecular structure of the (Cp)Fe(η5-Flu) isomer (A-Fe) was determined by an X-ray diffraction study. The activation barrier for the η6-Flu (B-Fe, kinetic product) ⇆ η5-Flu (A-Fe, thermodynamic product)

  在夹心（CP）Haptotropic重排M（η Ñ -Flu）（M =铁，钌;流感=芴基）复合物通过理论（DFT）的方法和实验技术，以及在铁的情况下的影响。的（CP）Fe的分子结构（η 5 -Flu）异构体（A-铁）通过X射线衍射研究确定。为η活化屏障6 -Flu（B-铁，动力学产物）⇆η 5 -Flu（A-铁，热力学产物）在铁络合物过程通过确定1 1 H NMR为31.4±2.2千卡·摩尔- 1在苯中。使用DFT计算得出的该η 6 ⇆η 5个中（CP）M（η过程Ñ -Flu）（M =铁，钌），两个稳定的中间体被发现的，即，η 3 - “前侧”（ Ç）和η 4 - “背面”（ d）物质。对于Fe和Ru络合物，发现“前侧”途径比“后侧”途径更有利4-5 kcal·mol -1。发现对应的活化势垒对于Fe络合物为27.3kcal·mol -1（B3LYP组）和对于Ru络合物为33.2（BP86组）kcal·mol
• Deprotonation of the complexes [Ru(arene)Cp]+PF6− (arene = C6Me6 and fluorene): X-ray crystal structure of [Ru(η5-C6Me5CH2)Cp] and determination of the pKa values using the iron analogues
  作者：Carmen M. Casado、Trixie Wagner、Didier Astruc

  DOI：10.1016/0022-328x(95)05785-n

  日期：1995.10

  The ruthenium complexes [RuCp(C(6)Me(6))](+) (2) and [RuCp(fluorene)](+) (6)(PF6- salts throughout this communication) have been deprotonated to 4 and 7 respectively. The X-ray crystal structure of 4 shows an angle of 34.4 (9)degrees between the cyclohexadienyl plane and the plane defined by C(11), C(12) and C(16). The pK(a) values of 2 and 6 were determined by the direct method using the analogous iron complexes and indicate promising proton-reservoir properties.
• Thermal isomerization of (?6-fluorenyl)cyclopentadienyliron
  作者：N. A. Ustynyuk、N. A. Pomazanova、L. N. Novikova、D. N. Kravtsov、Yu. A. Ustynyuk

  DOI：10.1007/bf00954849

  日期：1986.7