[ZrCl2(η5-C9H7)(η5-C5H5)] | 80155-52-8

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: [ZrCl2(η5-C9H7)(η5-C5H5)]
• 英文别名: (η5-cyclopentadienyl)(η5-indenyl) zirconium(IV) dichloride；cyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride
• CAS: 80155-52-8
• 化学式: C₁₄H₁₂Cl₂Zr
• 分子量: 342.379
• InChiKey: WRJRCNTUXGXVOR-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  5.34
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  [ZrCl2(η5-C9H7)(η5-C5H5)] 、 trimethylsilylmethyllithium 以 乙醚 、 正戊烷 为溶剂， 以41%的产率得到[Zr(η5-C5H5)(η5-C9H7)(CH2Si(CH3)3)2]
  参考文献：
  名称：

  4族金属的外消旋手性原子-金属配合物的合成

  摘要：

  描述了用于手性金属配合物的不对称合成的方案，但是由于第4族茂金属产物和硼烷副产物之间形成配合物，因此不能分离出对映体富集的产物。描述了一种通过氯化锂催化的配体再分布反应合成外消旋手性金属茂金属的有效方法。通过亲核取代前手性二氯化物制备立体受阻的外消旋手性金属配合物。

  DOI：

  10.1016/s0022-328x(00)00253-9
• 作为产物：
  描述：

  cyclopentadienylzirconium trichloride 、 indenyl thallium(I) 以 四氢呋喃 为溶剂， 以60%的产率得到[ZrCl2(η5-C9H7)(η5-C5H5)]
  参考文献：
  名称：

  Sodhi, G. S.; Kumar, S.; Kaushik, N. K., Acta Chimica Hungarica, 1983, vol. 114, # 3-4, p. 329 - 336

  摘要：

  DOI：

文献信息

• Neutral Dimethylzirconocene Complexes as Initiators for the Ring‐Opening Polymerization of ϵ‐Caprolactone
  作者：Elena Villaseñor、Rubén Gutierrez‐Gonzalez、Fernando Carrillo‐Hermosilla、Rafael Fernández‐Galán、Isabel López‐Solera、Ana Rodríguez Fernández‐Pacheco、Antonio Antiñolo

  DOI：10.1002/ejic.201201096

  日期：2013.3

  derivatives [ZrMe2Si(3-η5-C9H5R)(η5-C5Me4)}Me2] [R = H (12), CH3 (13), CH2Ph (14), C2H4(C4H7O2) (15)] were prepared by treating the corresponding ansa-zirconocene dichloride complex with MgMeBr. Dialkyl derivative [ZrMe2Si3-η5-C9H5(CH2Ph)}(η5-C5Me4)}(CH2SiMe3)2] (16) was prepared by adding 2 equiv. of LiCH2SiMe3 to complex 10. Mixed indenyl/cyclopentadienylzirconocene complexes [Zr(η5-C9H6R)(η5-C5H5)Cl2]

  报告了新的二甲基-ansa-和-非-ansa-锆茂配合物的合成、结构和开环聚合 (ROP) 活性。取代的茚前体 1-C9H7R [R = CH3 (1)、CH2Ph (2) 和 C2H4(C4H7O2) (3)] 是通过用茚基锂处理 RBr [R = CH2Ph 和 ( )] 或 MeI 合成的。同样，通过处理锂获得桥联茚基/环戊二烯化合物 [Me2Si(3-C9H6R)(C5Me4H)] [R = H (4), (5), CH2Ph (6) 和 ( ) (7)]适当取代的茚与 ClSiMe2(C5Me4H) 形成的盐。ansa-茚基-环戊二烯基茂金属 [ZrMe2Si(3-η5-C9H5R)(η5-C5Me4)}Cl2] [R = H (8), (9), CH2Ph (10), ( ) (11)]随后通过在甲苯中用 ZrCl4
• Hart, Suzanne L.; McCamley, Andrew; McCormack, Peter J., Journal of Organometallic Chemistry, 1999, vol. 584, # 2, p. 383 - 385
  作者：Hart, Suzanne L.、McCamley, Andrew、McCormack, Peter J.、Taylor, Paul C.

  DOI：——

  日期：——
• Electrophile-Functionalized Metallocene Intermediates. Application in the Diastereoselective Synthesis of a Tetramethyldisiloxane-Bridged <i>C</i>₂-Symmetric <i>ansa</i>-Zirconocene Dibromide
  作者：Owen W. Lofthus、Carla Slebodnick、Paul A. Deck

  DOI：10.1021/om9903339

  日期：1999.8.1

  The reactivity of group 4 zirconocene dichlorides incorporating (1-trimethylsilyl)-eta(5)-indenyl (Me(3)SiInd) and eta(5)-1-(trimethylsilyl)-4,5,6,7-tetrahydro (Me3SiTHI) ligands toward boron tribromide was investigated. Whereas the reaction of (Me(3)SiInd)CpZrCl2 (1) with BBr3 in CH2Cl2 immediately cleaved the indenyl ligand from the metal, (Me3SiTHI)CpZrCl2 (3) reacted with BBr3 in CH2Cl2 at 70 degrees C for 2 days to obtain [1-(BrSiMe2)THI]CpZrBr2 (6) in 49% yield. The reaction of (Me(3)SiInd)Li (2 equiv) with ZrCl4(THF)(2) afforded pure rac-(Me(3)SiInd)(2)ZrCl2 (2) in 60% yield. Hydrogenation of (2) (50 bar, PtO2 catalyst) afforded rac-(Me3SiTHI)(2)ZrCl2 (4) in 81% yield. Single-crystal X-ray diffraction analysis of 4 showed that the Zr atom Lies on a crystallographic C-2 axis with the C4H8 annelated rings projecting into the ZrCl2 hemisphere of the pseudotetrahedral coordination environment. The reaction of 4 with MeLi in toluene afforded rac-(Me3SiTHI)(2)ZrMe2 (5) in 62% yield. H-1 NMR and C-13 NMR analysis confirmed the rac assignment for 5. Treatment of 4 with BBr3 in CH2Cl2 at 70 degrees C for 2 days afforded rac-[1-(BrMe2Si)THI](2)ZrBr2 (7) in 78% yield. The reaction of 7 with moisture in ambient air gave the ansa-metallocene rac-[mu-O-(1-Me2SiTKI)(2)]ZrBr2 (8) in 97% yield. In solution, 8 showed time-averaged C-2 symmetry (H-1 NMR); however, single-crystal X-ray diffraction analysis showed that 8 adopts an asymmetric conformation in which only one of the C4H8 annelated rings projects into the ZrCl2 coordination hemisphere. Neither 4 nor 8 served as a precatalyst for alumoxane-cocatalyzed, homogeneous propylene polymerization.
• Unverbrückte indenylkomplexe mit metallen der vierten gruppe als katalysatoren bei der homogenen olefinpolymerisation
  作者：Michael A Schmid、Helmut G Alt、Wolfgang Milius

  DOI：10.1016/0022-328x(95)05987-z

  日期：1996.5

  The reaction of indenyllithium, IndLi, with CpMCl(3) (M = Ti, Zr) or Cp* MCl(3) (M = Zr, Hf) leads to complexes of the type (L)(Ind)MCl(2) (1: L = Cp, M = Ti; 2: L = Cp, M = Zr; 3: L = Cp*, M = Zr; 4: L - Cp*, M = Hf). In combination with methylaluminoxan (MAO), complexes 1-4 show a high catalytic activity as homogeneous ethylene polymerization catalysts. The ethylene selective catalyst precursor 3 was characterized by an X-ray structure analysis.