[{(4-CH3C6H4)4CBD}CoCpCHO] | 939044-79-8

• 英文名称: [{(4-CH3C6H4)4CBD}CoCpCHO]
• 英文别名: [η4-tetrakis(4-methylphenyl)cyclobutadiene](η5-formylcyclopentadienyl)cobalt(I)；[{(4-CH₃C₆H₄)₄CBD}CoCpCHO]；[(tetra-p-tolyl-η⁴-cyclobutadiene)CoCpCHO]
• CAS: 939044-79-8
• 化学式: C₃₈H₃₃CoO
• 分子量: 564.673
• InChiKey: SSNAZIPRUZDZQM-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：

  [{(4-CH3C6H4)4CBD}CoCpCHO] 、 cyclohepta-1′,3′,5′-trien-1′-ylmethyl-phosphonate diethyl ester 在 四丁基溴化铵 、 sodium hydroxide 作用下， 以 水 、 苯 为溶剂， 反应 6.0h， 以67.4%的产率得到(E)-1-[(tetra-p-tolyl-η⁴-cyclobutadiene)(η⁵-cyclopentadienediyl)-cobalt(I)]-2-(cyclohepta-1′,3′,5′-trien-1′-yl)ethene
  参考文献：
  名称：

  偶极Sesquifulvalene化合物与（四芳-η 4 -cyclobutadiene）（η 5 - cyclopentadienediyl）钴（I）配合物的单位作为电子供体

  摘要：

  钴及其乙烯基衍生物的单核单氢七氟戊烯络合物[（Ar 4 CBD）Co（Cp-ZC 7 H 7）]（Ar 4 CBD = C 4 Ar 4 ; Ar = p -XC 6 H 4 ; X = H，Z = –（4）; X = H，−C 2 H 2 –（9a）; X = Cl，Z = −C 2 H 2 –（9b）; X = Me，Z = −C 2 H 2 –（9c））; X = OMe，Z = -C 2 H 2 –（9d）; X = NMe2，Z = -C 2 H 2 –（9e）；X = H，Z =-（C 2 H 2）2 –（10）；合成X = H，Z =-（C 2 H 2）3 –（11）），并通过氢化物提取将其转化为[（Ar 4 CBD）Co（Cp-ZC 7 H 6）] +的相应偶极倍半富烯配合物（Ar 4 CBD = C 4 Ar 4； Ar = p -XC 6 H 4； X = H，Z = –（5）;

  DOI：

  10.1021/om300710x
• 作为产物：
  描述：

  cobalt,triphenylphosphane,chloride 、 1,1'-(1,2-乙炔二基)二(4-甲基苯) 、 sodium formylcyclopentadienide 以 四氢呋喃 、 甲苯 为溶剂， 以60.2%的产率得到[{(4-CH3C6H4)4CBD}CoCpCHO]
  参考文献：
  名称：

  (η4-Tetraarylcyclobutadiene)(η5-formylcyclopentadienyl)cobalt(I) complexes: Facilities to finetune the electron-donating capability in dipolar organometallics

  摘要：

  Five different (eta(4)-tetraarylcyclobutadiene)(eta(5)-formylcyclopentadienyl)cobalt(I) complexes (1a-1e) were synthesized in reasonable yields in a one-pot reaction of CoCl(PPh3)(3), formylcyclopentadienyl sodium and the appropriate diarylethyne. The aryl groups of the ethyne were modified by various para-substituents X (X = Cl, H, Me, OMe, NMe2), which were intended to alter the redox potentials of the synthesized cobalt sandwich complexes. A cyclic voltammetry study revealed a linear dependence of the first oxidation potential to the Hammett parameter sigma(p), X-ray structure analyses performed for two complexes (X = Me and NMe2) demonstrate only subtle changes in the solid state structure despite the large differences in electrochemical properties. A theoretical analysis by the density functional theory method has been performed on the geometries and electronic structures of the complex (eta(4)-cyclobutadiene)(eta(5)-cyclopentadienyl)-Co(I), its cation and dication. (C) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2007.01.043