(Cy₂N)₃ZrCl | 187390-29-0

• 英文名称: (Cy₂N)₃ZrCl
• 英文别名: ((cyclohexyl)₂N)₃ZrCl；tris(dicyclohexylamido)zirconium chloride
• CAS: 187390-29-0
• 化学式: C₃₆H₆₆ClN₃Zr
• 分子量: 667.617
• InChiKey: UGIOAXWKWHRSFT-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
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• 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：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  (Cy₂N)₃ZrCl 、 lithium phenylacetylide 以 四氢呋喃 为溶剂， 反应 2.0h， 以60%的产率得到((cyclohexyl)₂N)₃ZrC≡C-Ph
  参考文献：
  名称：

  Tris（dicyclohexylamido）组4金属烯丙基和苯乙炔化物配合物–合成与表征

  摘要：

  介绍了合成和表征衍生自第4组金属双环己基酰胺基复合物（Cy 2 N）3 MCl（Cy：环己基，M = Ti，Zr，Hf 1-M）的有机基复合物。烯丙基格利雅试剂用于获得相应的4组烯丙基配合物2-M，苯乙炔化锂用于获得苯乙炔配合物3-M。研究了配合物2-M和3-M的热稳定性。所有络合物均通过NMR光谱和X射线单晶衍射表征。讨论了它们在溶液和固态中的分子结构。

  DOI：

  10.1002/ejic.202000682
• 作为产物：
  描述：

  氯化锆(IV) 、 lithium dicyclohexylamide 以 正己烷 为溶剂， 反应 16.0h， 以84%的产率得到(Cy₂N)₃ZrCl
  参考文献：
  名称：

  Remarkably Robust Mono-n-butyl Group IV Dicyclohexylamido Complexes {(Cy)₂N}₃M(n-butyl) (Cy: cyclohexyl [C₆H₁₁], M: Ti, Zr)

  摘要：

  The syntheses of alkyl titanium and zirconium dicyclohexylamido complexes from (Cy2N)(3)MCl (Cy: cyclohexyl, M: Ti 1a, M: Zr 1b) are presented. Particularly the beta-H-containing n-butyl derivatives (Cy2N)(3)(MBu)-Bu-n (M: Ti 3a, M: Zr 3b) become available as isolable, thermally stable complexes by reactions of 1 with n-BuLi. The solid-state structures of 3a and 3b are presented. No hints for C-H agostic interactions are found. The behavior of 3 is discussed in comparison to the corresponding methyl complexes (Cy2N)(3)MMe (M: Ti 2a, M: Zr 2b) in the solid state, as well as in solution.

  DOI：

  10.1021/om5008105

文献信息

• Synthesis of tris(dicyclohexylamido) titanium and zirconium chloride and the structure of (c-Hex2N)3TiCl
  作者：Zhibang Duan、Leonard M. Thomas、John G. Verkade

  DOI：10.1016/0277-5387(96)00324-5

  日期：1997.1

  greater than 70% yields. The products were characterized by 1 H, 13 C, 1 H and 13 C HETCOR NMR, and MS techniques. Crystalline ( c -Hex 2 N) 3 TiCl was also characterized by a single-crystal X-ray structure. Trends in the structural dimensions of (R 2 N) 3 TiCl are noted.

  摘要MCl 4（THF）2（M-Ti和Zr）与过量LiNCy 2在戊烷中的反应可产生结晶（c-Hex 2 N）3 MCl，产率超过70％。产物通过1 H，13 C，1 H和13 C HETCOR NMR和MS技术表征。晶体（c-Hex 2 N）3 TiCl的特征还在于单晶X射线结构。注意到了（R 2 N）3 TiCl的结构尺寸的趋势。
• Zwitterionic d⁰ Metal Complexes [(Cy₂N)₃M]⁺[(μ-Me)B(C₆F₅)₃]⁻ (M = Ti, Zr, Hf) Derived from Tris(dicyclohexylamido)methyl Metal Precursors
  作者：Christian Adler、Nils Frerichs、Marc Schmidtmann、Rüdiger Beckhaus

  DOI：10.1021/acs.organomet.6b00688

  日期：2016.11.14

  The synthesis and characterization of tris(dicyclohexyl)amido hafnium complexes ClHf(NCy2)(3) (1-Hf) and MeHf(NCy2)(3) (2-Hf) are presented. The reactions of the group 4 derivatives of this compound class (MeM(NCy2)(3); M = Ti (2-Ti), Zr (2-Zr), Hf (2-Hf)) with B(C6F5)(3) are investigated. Their reactions with strong Lewis acids lead to the first examples of zwitterionic group 4 complexes employing three amido ligands at the electrophilic metal center ([(Cy2N)(3)M](+)[(mu-Me)B(C6F5)(3)](-)). The solid-state structures of all of the betaines (3-Ti, 3-Zr, 3-Hf) are presented and compared. In all homologues the methyl group is abstracted by the Lewis acid but remains in interaction with the electron-deficient metal center, resulting in a linearly bridging methyl group. The M center dot center dot center dot C distances of 3-M are elongated by 0.25 angstrom (av) in comparison to 2-M.