[Ce(η-C5H3(t)Bu2-1,3)3] | 170379-30-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [Ce(η-C5H3(t)Bu2-1,3)3]
• 英文别名: cerium(3+);2,5-ditert-butylcyclopenta-1,3-diene
• CAS: 170379-30-3
• 化学式: C₃₉H₆₃Ce
• 分子量: 672.049
• InChiKey: IGGGRHLNHRJRGY-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：

  乙二醇二甲醚 、 [Ce(η-C5H3(t)Bu2-1,3)3] 在 K 作用下， 以 乙二醇二甲醚 为溶剂， 以94.5%的产率得到[Ce(η-C5H3(t)Bu2-1,3)2(μ-OMe)]2
  参考文献：
  名称：

  Activation of a CO bond by reaction of a tris(cyclopentadienyl)lanthanide complex with an alkali metal in dimethoxyethane (DME); crystal structures of [Ndη-C5H3(SiMe3)2-1,32(μ-OMe)2Li(DME)] and [{Ce(η-C5H3tBu2-1,3)2(μ-OMe)2]

  摘要：

  The reaction of [LnCp''(3)] [Ln = Ce, Cp'' = eta-C(5)H(3)(t)Bu(2)-1,3 or eta-C5H3(SiMe(3))(2)-1,3; or Ln = Nd and Cp'' = eta-C5H3(SiMe(3))(2)-1,3] with metallic lithium or potassium in dimethoxyethane (DME) at ambient temperature gave in high yield [{LnCp''(2)(mu-OMe)}(2)] [Ln = Ce and Cp'' = eta-C5H3(SiMe(3))(2)-1,3 (1) or eta-C(5)H(3)(t)Bu(2)-1,3 (2); or Ln = Nd and Cp'' = eta-C5H3(SiMe(3))(2)-1,3 (3)] or [NdCp''(2)(mu-OMe)(2)Li(DME)] (Cp'' = eta-C5H3(SiMe(3))(2)-1,3) (4). The crystal structures of complexes 2 and 4 are reported. Complex 4 is the first structurally characterized heterobimetallic lanthanocene-alkoxo-lithium.

  DOI：

  10.1016/0022-328x(95)00330-s
• 作为产物：
  描述：

  NaC5H3(C4H9-t)2-1,3 、 三氯化铈 以 四氢呋喃 为溶剂， 以89%的产率得到[Ce(η-C5H3(t)Bu2-1,3)3]
  参考文献：
  名称：

  Activation of a CO bond by reaction of a tris(cyclopentadienyl)lanthanide complex with an alkali metal in dimethoxyethane (DME); crystal structures of [Ndη-C5H3(SiMe3)2-1,32(μ-OMe)2Li(DME)] and [{Ce(η-C5H3tBu2-1,3)2(μ-OMe)2]

  摘要：

  The reaction of [LnCp''(3)] [Ln = Ce, Cp'' = eta-C(5)H(3)(t)Bu(2)-1,3 or eta-C5H3(SiMe(3))(2)-1,3; or Ln = Nd and Cp'' = eta-C5H3(SiMe(3))(2)-1,3] with metallic lithium or potassium in dimethoxyethane (DME) at ambient temperature gave in high yield [{LnCp''(2)(mu-OMe)}(2)] [Ln = Ce and Cp'' = eta-C5H3(SiMe(3))(2)-1,3 (1) or eta-C(5)H(3)(t)Bu(2)-1,3 (2); or Ln = Nd and Cp'' = eta-C5H3(SiMe(3))(2)-1,3 (3)] or [NdCp''(2)(mu-OMe)(2)Li(DME)] (Cp'' = eta-C5H3(SiMe(3))(2)-1,3) (4). The crystal structures of complexes 2 and 4 are reported. Complex 4 is the first structurally characterized heterobimetallic lanthanocene-alkoxo-lithium.

  DOI：

  10.1016/0022-328x(95)00330-s

文献信息

• Metal–carbon bonding in early lanthanide substituted cyclopentadienyl complexes probed by pulsed EPR spectroscopy
  作者：Lydia E. Nodaraki、Jingjing Liu、Ana-Maria Ariciu、Fabrizio Ortu、Meagan S. Oakley、Letitia Birnoschi、Gemma K. Gransbury、Philip J. Cobb、Jack Emerson-King、Nicholas F. Chilton、David P. Mills、Eric J. L. McInnes、Floriana Tuna

  DOI：10.1039/d3sc06175b

  日期：——

  examine lanthanide (Ln)–ligand bonding in a family of early Ln3+ complexes [Ln(Cptt)3] (1-Ln, Ln = La, Ce, Nd, Sm; Cptt = C5H3tBu2-1,3) by pulsed electron paramagnetic resonance (EPR) methods, and provide the first characterization of 1-La and 1-Nd by single crystal XRD, multinuclear NMR, IR and UV/Vis/NIR spectroscopy. We measure electron spin T1 and Tm relaxation times of 12 and 0.2 μs (1-Nd), 89 and 1

  我们研究了早期 Ln 3+配合物家族中的镧系元素 (Ln)-配体键合 [Ln(Cp tt ) 3 ] ( 1-Ln , Ln = La, Ce, Nd, Sm; Cp tt = C 5 H 3 t Bu 2 -1,3) 通过脉冲电子顺磁共振 (EPR) 方法，并通过单晶 XRD、多核 NMR、IR 和 UV/Vis/NIR 光谱首次对1-La和1-Nd进行了表征。我们在 5 K下测量电子自旋T 1和T m弛豫时间分别为 12 和 0.2 μs ( 1-Nd )、89 和 1 μs ( 1-Ce ) 以及 150 和 1.7 μs ( 1-Sm )： 1-Nd的1弛豫比其价态等电子铀类似物快 10 2倍以上。 13 C 和1 H 超精细亚级关联 (HYSCORE) 光谱表明，这些 Ln 化合物中的共价程度可以忽略不计，超精细相互作用比观察到的等效锕系元素（Th 和 U）配合物小得多。从头算计
• A general synthesis and crystal structure of [(Me3C)2C5H3]3Ce
  作者：Chadwick D. Sofield、Richard A. Andersen

  DOI：10.1016/0022-328x(95)98950-5

  日期：1995.10

  The preparation of [(Me(3)C)(2)C5H3]Ce-3 from Ce(OSO2CF3)(3) and [(Me(3)C)(2)C5H3]Mg-2 is described and compared to published routes to other Cp(3)Ln(Ln = lanthanide) compounds. The title compound is monomeric in the solid state with three eta(5)-bound cyclopentadienyl rings which show some unusual distortions while maintaining idealized C-3h symmetry. The crystals are monoclinic, in the space group P2(1)/n, with the unit cell a 10.803(3) b 19.493(6) c 17.946(5) Angstrom, beta 104.35(2)degrees, Z = 4. Anisotropic refinement of all heavy atoms with 361 parameters and 3420 reflections yielded R = 4.62%.