bis(cyclopentadienyl)(3-thio-1-propoxo)titanium(IV) | 173976-24-4

• 英文名称: bis(cyclopentadienyl)(3-thio-1-propoxo)titanium(IV)
• CAS: 173976-24-4
• 化学式: C₁₃H₁₆OSTi
• 分子量: 268.215
• InChiKey: XEAIVPRGEIGKGF-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

• 作为产物：
  描述：

  二氯二茂钛 、 3-巯基-1-丙醇 在 Et₃N 作用下， 以 苯 为溶剂， 以85%的产率得到bis(cyclopentadienyl)(3-thio-1-propoxo)titanium(IV)
  参考文献：
  名称：

  The chemistry of 3-mercapto-1-propanol with group 4 metallocene derivatives. The molecular structure of Cp2∗ZrCl(OCH2CH2CH2SH)

  摘要：

  Titanocene or permethylzirconocene dichloride reacts with 1 molar equivalent of 3-mercapto-1-propanol (HOCH2CH2CH2SH) in the presence of NEt(3) to give the monomeric chelate complex Cp(2)Ti(OCH2CH2CH2S) (1) or the oxygen-banded monomeric complex Cp(2)*ZrCl(OCH2CH2CH2SH) (2), respectively. When Cp(2)*Zr(CH3)(2) reacts with 1 molar equivalent of HOCH2CH2CH2SH, the oxygen-bonded monomeric complex Cp(2)*Zr(CH3)(OCH2CH2CH2SH) (3) is obtained first. The complex 3 loses the methane extremely slowly to give the monomeric chelate complex Cp(2)*Zr(OCH2CH2CH2S) (4). However, the addition of HNEt(3)Cl to a solution of 4 in C6D6 converts 4 to the oxygen-bonded complex 2 in 24 h. The complex 3 can also be converted to 2 by the addition of HNEt(3)Cl with a slower rate of 1 week. The dialkoxy complex Cp(2)*Zr(OCH2CH2CH2SH)(2) (5) is obtained from the reaction of Cp(2)*Zr(CH3)(2) in neat HOCH2CH2CH2SH. The complex 2 crystallizes in the monoclinic P2(1)/c space group with cell parameters a = 9.128(2) Angstrom, b = 16.276(2) Angstrom, c = 16.141(3) Angstrom, beta = 93.75(2)degrees, and z = 4 with R = 0.040 and R(w) = 0.049. The molecular structure of 2 shows a short Zr-O distance at 1.930(3) Angstrom and a large Zr-O-C(21) angle at 172.5(3)degrees which are indications of strong Zr-O pi bonding.

  DOI：

  10.1016/0022-328x(95)05556-2