[Co(η5-C5H4)2(CH2)2]Cl*H2O | 1019652-44-8

• 分子结构分类: 有机化合物 - 碳氢化合物 - 芳香烃
• 英文名称: [Co(η5-C5H4)2(CH2)2]Cl*H2O
• 英文别名: cobalt(3+);1-(2-cyclopenta-2,4-dien-1-ylethyl)cyclopenta-1,3-diene;chloride;hydrate
• CAS: 1019652-44-8
• 化学式: C₁₂H₁₂Co*Cl*H₂O
• 分子量: 268.689
• InChiKey: GIHHQLVZBJRTPO-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.91
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  dicarba[2]cobaltocenophane 、 ammonium chloride 、 水 在 air 作用下， 以 水 为溶剂， 以80%的产率得到[Co(η5-C5H4)2(CH2)2]Cl*H2O
  参考文献：
  名称：

  Synthesis and Structures of Strained, Neutral [d⁷] and Cationic [d⁶] Hydrocarbon-Bridged [n]Cobaltocenophanes (n = 2, 3)

  摘要：

  The first neutral and paramagnetic [n]cobaltocenophanes Co(eta(5)-C5H4)(2)(CH2)(2) (5) and Co(eta(5)-C5H4)(2)(CH2)(3) (6) with sterically undemanding hydrocarbon bridges were prepared by the reaction of CoCl2 with the corresponding ligand precursor (LiC5H4)(2)(CH2)(n) (n = 2 for 5; n = 3 for 6) in THF. In order to analyze the ring strain present, the molecular structures of 5 and 6 were determined using single-crystal X-ray diffraction. The neutral, paramagnetic 19-valence-electron [2]cobaltocenophane 5 is substantially distorted from metallocene-type geometry (tilt angle alpha: 27.1(4)degrees) and therefore highly strained, whereas [3]cobaltocenophane 6 is only moderately distorted (alpha: 12.0(11)degrees). Both 5 and 6 were readily oxidized with NH4Cl in the presence of atmospheric oxygen to form the corresponding cationic [n]cobaltocenophane salts [Co(eta(5)-C5H4)(2)(CH2)(n)(+)][A(-)] 7 and 8 (n = 2) and 9 (n = 3). Compound 7 (A = Cl) was isolated by means of extraction into CH2Cl2, whereas 8 and 9 were isolated by phase precipitation from aqueous solutions of NaPF6. The X-ray analysis for cationic, diamagnetic, 18-valence-electron [2]cobaltoceniumphane 7 revealed substantially less distortion from metallocene-type geometry (tilt-angle alpha: 21.4(2)degrees) compared to paramagnetic 19-valence-electron compound 5. In order to examine the electronic structures of 5, 6, 8, and 9, solution UV-vis spectra were recorded, and these reflected the increasing distortion as a result of the introduction of progressively shorter ansa-bridges. Cyclic voltammetric analysis of 8 and 9 in CH2Cl2 revealed that each cobaltoceniumphane exhibits a one-electron reduction, whereby redox potentials E degrees appeared to vary as a function of the tilt angle.

  DOI：

  10.1021/om700941v