1-(5-(1,1-dimethyl-1l11-pentacyclo[2.2.0.01,3.01,5.02,6]hexa-2,4-dien-1-yl)-3,3-dimethylpentyl)-1,1-dimethyl-1l11-pentacyclo[2.2.0.01,3.01,5.02,6]hexa-2,4-diene | 125595-72-4

• 英文名称: 1-(5-(1,1-dimethyl-1l11-pentacyclo[2.2.0.01,3.01,5.02,6]hexa-2,4-dien-1-yl)-3,3-dimethylpentyl)-1,1-dimethyl-1l11-pentacyclo[2.2.0.01,3.01,5.02,6]hexa-2,4-diene
• CAS: 125595-72-4
• 化学式: C₁₅H₂₀Cl₄O₂Ti₂
• 分子量: 469.895
• InChiKey: PZBPNYQEYMSYSQ-UHFFFAOYSA-J

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：
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• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  三氯一茂钛 、 2,2-二甲基-1,3-丙二醇 在 imidazole 作用下， 以 四氢呋喃 为溶剂， 生成 1-(5-(1,1-dimethyl-1l11-pentacyclo[2.2.0.01,3.01,5.02,6]hexa-2,4-dien-1-yl)-3,3-dimethylpentyl)-1,1-dimethyl-1l11-pentacyclo[2.2.0.01,3.01,5.02,6]hexa-2,4-diene
  参考文献：
  名称：

  Huang, Yujin; Stephan, Douglas W., Canadian Journal of Chemistry, 1995, vol. 73, # 7, p. 956 - 962

  摘要：

  DOI：

文献信息

• Synthesis and structure of titanium diolate complexes derived from CpTiCl₃
  作者：Yujin Huang、Douglas W. Stephan

  DOI：10.1139/v95-118

  日期：1995.7.1

  The compounds [Cl2CpTi]₂(OCH₂CH₂CH₂O) 1, [Cl₂CpTi]₂(OCH₂CMe₂CH₂O) 2, and [Cl₂CpTi]₂-(OCHMeCH₂CHMeO) 3 were prepared from the reactions of CpTiCl₃ and the bis-trimethylsilyl ethers of the diols. Alternatively, these species could be made from the reactions of the diol, imidazole, and CpTiCl₃ employing the appropriate stoichiometry. In the presence of excess diol, loss of CpH is observed. In the case of 1,3-propanediol the species [TiCl(HOCH₂CH₂CH₂O)(OCH₂CH₂CH₂O)]₂4 was isolated. Recrystallization of 4 from THF led to the isolation of [TiCl₂(OCH₂CH₂CH₂O)(THF)]₂₅, albeit in very low yield. This chemistry is described and the implications are considered. Compounds 1, 3, 4, and 5 were characterized crystallographically; the parameters are summarized as follows: 1: C2/c (No. 15), a = 12.587(2) Å, b = 9.632(2) Å, c = 15.824(3) Å, β = 107.88(1)°, V = 1811.3(5) ų, Z = 4; 3: C2/c (No. 15), a = 12.855(2) Å, b = 10.772(2) Å, c = 15.665(2) Å, β = 109.26(1)°, V = 2047.7(5) ų, Z = 4; 4: P2₁/n (No. 14), a = 8.911(3) Å, b = 7.821(2) Å, c = 13.986(2) Å, β = 102.56(2)°, V = 951.3(3) ų, Z = 2; 5: P2₁/n (No. 14), a = 8.693(3) Å, b = 9.286(2) Å, c = 13.411(2) Å, β = 101.18(2)°, V = 1062.1(4) ų, Z = 2. Keywords: titanium alkoxides, structure, synthesis.

  化合物[Cl2CpTi]2(OCH2CH2CH2O) 1，[Cl2CpTi]2(OCH2CMe2CH2O) 2和[Cl2CpTi]2(OCHMeCH2CHMeO) 3是由CpTiCl3和二醇的双三甲基硅醚反应制备而成。或者，这些物种可以通过使用适当的化学计量比的二醇，咪唑和CpTiCl3的反应制备。在过量二醇存在的情况下，观察到CpH的丢失。在1,3-丙二醇的情况下，分离出物种[TiCl(HOCH2CH2CH2O)(OCH2CH2CH2O)]2 4。从THF中重新结晶4导致分离出[TiCl2(OCH2CH2CH2O)(THF)]2 5，尽管产率非常低。描述了这种化学反应并考虑了其影响。化合物1、3、4和5经过晶体学表征，参数总结如下：1：C2/c（No.15），a = 12.587(2) Å，b = 9.632(2) Å，c = 15.824(3) Å，β = 107.88(1)°，V = 1811.3(5) Å3，Z = 4；3：C2/c（No.15），a = 12.855(2) Å，b = 10.772(2) Å，c = 15.665(2) Å，β = 109.26(1)°，V = 2047.7(5) Å3，Z = 4；4：P2 1/n（No.14），a = 8.911(3) Å，b = 7.821(2) Å，c = 13.986(2) Å，β = 102.56(2)°，V = 951.3(3) Å3，Z = 2；5：P2 1/n（No.14），a = 8.693(3) Å，b = 9.286(2) Å，c = 13.411(2) Å，β = 101.18(2)°，V = 1062.1(4) Å3，Z = 2。关键词：钛醇盐，结构，合成。