(1-ferrocenyl-η(6)-borabenzene)(η(5)-cyclopentadienyl)cobalt | 184957-54-8

• 英文名称: (1-ferrocenyl-η(6)-borabenzene)(η(5)-cyclopentadienyl)cobalt
• CAS: 184957-54-8
• 化学式: C₂₀H₁₉BCoFe
• 分子量: 385.022
• InChiKey: DAPWLOQTWYABKR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 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：

  ammonium hexafluorophosphate 、 (1-ferrocenyl-η(6)-borabenzene)(η(5)-cyclopentadienyl)cobalt 在 FeCl₃*6H₂O 作用下， 以 乙醚 、 水 为溶剂， 以75%的产率得到(1-ferrocenyl-η(6)-borabenzene)(η(5)-cyclopentadienyl)cobalt hexafluorophosphate
  参考文献：
  名称：

  (1-Ferrocenyl-η⁶-borabenzene)(η⁵-cyclopentadienyl)cobalt(1+):  A New Heterobimetallic Basic NLO Chromophore^,

  摘要：

  The heterobimetallic cationic NLO chromophore (1-ferrocenyl-eta(6)-borabenzene)(eta(5)-cyclopentadienyl)cobalt(1+) ([{1-((eta(5)-C5H5)Fe(eta(5)-C5H4))-eta(6)-BC5H5}Co(eta(5)-C5H5)](+), 1(+)) has been synthesized by reaction of FcBBr(2) and cobaltocene and subsequent oxidation with FeCl3. The neutral bimetallic compound 1 is paramagnetic and exhibits an ESR spectrum similar to that of the mononuclear 19-valence-electron complex Co(1-Ph-eta(6)-borabenzene)(2). Complex 1-PF6 crystallizes in monoclinic space group P2(1)/c with a = 10.541(3) Angstrom, b = 17.647(5) Angstrom, c = 10.965(3) Angstrom, beta = 96.38(2)degrees, Z = 4, and V = 2027.0(10) Angstrom(3). NMR data for the oxidized diamagnetic cation If indicate that the positive charge is predominantly localized on the (borabenzene)cobalt moiety. The X-ray structure determination of 1-PF6 shows the two sandwich units in mutually trans positions, The structural data denote an increased electronic interaction between the donating ferrocenyl group and the borabenzene unit. A cyclic voltammetric study of 1-PF6 or 1 reveals three reversible redox couples (-1/0, 0/+1, +1/+2), resembling those of the mononuclear parent compounds, although the redox potentials are slightly shifted due to the mutual influence of the electron-donating and -accepting properties of the different sandwich units. The UV-vis spectrum of 1(+) confirms the enhanced donor-acceptor interaction by a strong, negative solvatochromic absorption about lambda = 600 nm which is assigned to a charge-transfer transition. The determination of the first hyperpolarizability beta by means of hyper Rayleigh scattering yields (90 +/- 30) x 10(-30) esu, which is unexpectedly high in the face of the directly coupled donor-acceptor pair.

  DOI：

  10.1021/ic960443x
• 作为产物：
  描述：

  双(环戊二烯)钴 、 (ferrocenyl)dibromoborane 以 甲苯 为溶剂， 以42%的产率得到(1-ferrocenyl-η(6)-borabenzene)(η(5)-cyclopentadienyl)cobalt
  参考文献：
  名称：

  (1-Ferrocenyl-η⁶-borabenzene)(η⁵-cyclopentadienyl)cobalt(1+):  A New Heterobimetallic Basic NLO Chromophore^,

  摘要：

  The heterobimetallic cationic NLO chromophore (1-ferrocenyl-eta(6)-borabenzene)(eta(5)-cyclopentadienyl)cobalt(1+) ([{1-((eta(5)-C5H5)Fe(eta(5)-C5H4))-eta(6)-BC5H5}Co(eta(5)-C5H5)](+), 1(+)) has been synthesized by reaction of FcBBr(2) and cobaltocene and subsequent oxidation with FeCl3. The neutral bimetallic compound 1 is paramagnetic and exhibits an ESR spectrum similar to that of the mononuclear 19-valence-electron complex Co(1-Ph-eta(6)-borabenzene)(2). Complex 1-PF6 crystallizes in monoclinic space group P2(1)/c with a = 10.541(3) Angstrom, b = 17.647(5) Angstrom, c = 10.965(3) Angstrom, beta = 96.38(2)degrees, Z = 4, and V = 2027.0(10) Angstrom(3). NMR data for the oxidized diamagnetic cation If indicate that the positive charge is predominantly localized on the (borabenzene)cobalt moiety. The X-ray structure determination of 1-PF6 shows the two sandwich units in mutually trans positions, The structural data denote an increased electronic interaction between the donating ferrocenyl group and the borabenzene unit. A cyclic voltammetric study of 1-PF6 or 1 reveals three reversible redox couples (-1/0, 0/+1, +1/+2), resembling those of the mononuclear parent compounds, although the redox potentials are slightly shifted due to the mutual influence of the electron-donating and -accepting properties of the different sandwich units. The UV-vis spectrum of 1(+) confirms the enhanced donor-acceptor interaction by a strong, negative solvatochromic absorption about lambda = 600 nm which is assigned to a charge-transfer transition. The determination of the first hyperpolarizability beta by means of hyper Rayleigh scattering yields (90 +/- 30) x 10(-30) esu, which is unexpectedly high in the face of the directly coupled donor-acceptor pair.

  DOI：

  10.1021/ic960443x