trichloro(η5-cyclopentadienyl)zirconium(IV) | 87372-89-2

• 分子结构分类: 有机化合物
• 英文名称: trichloro(η5-cyclopentadienyl)zirconium(IV)
• 英文别名: (cyclopentadienyl)zirconium trichloride
• CAS: 87372-89-2
• 化学式: C₅H₅*3Cl*Zr
• 分子量: 262.678
• InChiKey: VVYIXGQLRSFBBZ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -1.59
• 重原子数：
  7.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  trichloro(η5-cyclopentadienyl)zirconium(IV) 、 茚 以 四氢呋喃 为溶剂， 以60%的产率得到(π-cyclopentadienyl)(π-indenyl) zirconium(IV) dichloride
  参考文献：
  名称：

  Sodhi, G. S.; Kaushik, N. K., Synthesis and Reactivity in Inorganic and Metal-Organic Chemistry, 1981, vol. 11, p. 641 - 648

  摘要：

  DOI：
• 作为产物：
  描述：

  二氯二茂锆 、 氯化锆(IV) 以 甲苯 为溶剂， 以89%的产率得到trichloro(η5-cyclopentadienyl)zirconium(IV)
  参考文献：
  名称：

  Ligand redistribution reactions as a route to cyclopentadienyl- or 1-aza-allylzirconium(IV) trichlorides and the x-ray structures of [{Cl2(μ-Cl)}2 and [2Cl2] LL′ = N(R)C(But)CHR, R=SiMe3]

  摘要：

  Mixing equimolar portions of ZrCl4 and [Zr(Cp(x))(2)Cl-2] in toluene at ambient temperature rapidly gave, in a very high yield, a precipitate of ZrCp(x)Cl(3) [Cp(x) = C5H5 (1), C(5)H(4)Bu(t) (2) or C(5)H(3)Bu(2)(t)-1,3 (3)]. Addition of tetrahydrofuran (THF) to each of 2 or 3 at ca 20 degrees C caused the bright yellow colour to be discharged and the solid to dissolve, due to the formation of [Zr(Cp(x))(2)Cl-2] and [ZrCl4(THF)(2)]; this was established by preparative scale experiments and also by Zr-91 NMR spectroscopic studies. The 1-aza-allylzirconium(IV) chloride [{(Zr(LL')Cl-2(mu-Cl)}(2)] (4) was obtained by a similar redistribution reaction as 1-3, from rac-[Zr(LL')(2)Cl-2] (5) and ZrCl4 [LL' = N(R)C(Bu(t))CHR, R = SiMe(3)]. The X-ray structures of 4 and 5 have been determined.

  DOI：

  10.1016/0277-5387(95)00146-j

文献信息

• The tetracyclopentadienyls of titanium, zirconium and hafnium: new synthetic procedures and reactivity
  作者：Fausto Calderazzo、Ulli Englert、Guido Pampaloni、Giovanna Tripepi

  DOI：10.1016/s0022-328x(97)00778-x

  日期：1998.3

  MCp2Cl2 and NaCp. The reactivity of ZrCp4 with species containing active protons such as Ph3SiOH or strong acids has been studied. Substituted bis(cyclopentadienyl) derivatives were produced except in the case of the reaction between ZrCp4 and CF3SO3H. In this case, the tris(cyclopentadienyl) derivative ZrCp3(CF3SO3) was obtained as a pale yellow crystalline material, reactive with water to give the

  在作为介质的甲苯中，已经从MCp 2 Cl 2和NaCp高产率地制备了第4组元素的四（环戊二烯基）衍生物MCp 4（M = Ti，Zr，Hf）。已经研究了ZrCp 4与含有活性质子如Ph 3 SiOH或强酸的物质的反应性。除了在ZrCp 4和CF 3 SO 3 H之间反应的情况下，生成取代的双（环戊二烯基）衍生物。在这种情况下，得到的三（环戊二烯基）衍生物ZrCp 3（CF 3 SO 3）为淡黄色结晶。物质，与水反应生成μ锆（IV）的-氧代衍生物[ZrCp 2（CF 3 SO 3）] 2 O，已通过标准方法和X射线衍射进行了表征。晶体数据：C 22 H 20 F 6 O 7 S 2 Zr 2，M = 756.96 g mol -1，单斜晶，空间群C 2 / c（第15号），a = 19.525（4），b = 9.028（2） ），C ^ = 16.152（5），β = 107.31（2）°，V
• Frenzel, Christoph; Hey-Hawkins, Evamarie; Mueller, Ulrich, Zeitschrift fur Anorganische und Allgemeine Chemie, 1997, vol. 623, # 2, p. 277 - 280
  作者：Frenzel, Christoph、Hey-Hawkins, Evamarie、Mueller, Ulrich、Strenger, Irina

  DOI：——

  日期：——