| 143063-93-8

• CAS: 143063-93-8
• 化学式: C₄₄H₄₄N₄Ti
• 分子量: 676.74
• InChiKey: UDUIALDGUIDTSA-FUWCLIFTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  (cyclopentadienyl)Ti(dimethylpentadienide)(PEt3) 、 4-甲苯基异腈 以 四氢呋喃 为溶剂， 以62%的产率得到
  参考文献：
  名称：

  Half-open titanocene chemistry: coupling reactions of pentadienyl ligands with carbon-nitrogen and carbon-oxygen multiple bonds

  摘要：

  The reactions of Ti(C5H5)(2,4-C7H11)(PEt3) (C7H11 = dimethylpentadienyl) with imines, ketones, and aryl isocyanides have been studied. In each case, the PEt3 ligand is lost. In the reaction with benzylidenemethylamine, spectroscopic data indicate that coupling of the imine with one end of the 2,4-C7H11 ligand has occurred. With acetone or 3-pentanone, 2 equiv is incorporated, leading to couplings with each end of the open dienyl ligand. A single-crystal X-ray diffraction study has been carried out for the latter. The space group is P2(1)/c with a = 11.467 (3) angstrom, b = 7.647 (2) angstrom, c = 23.981 (7) angstrom, beta = 92.11 (3)-degrees, and V = 2101.3 angstrom3 for Z = 4. The structure was refined to discrepancy indices of R = 0.042 and R(W) = 0.042 and revealed sigma-allyl coordination as well as evidence for pi-alkoxide donation. The reactions with RNC (R = C6H5, p-CH3C6H4, p-C2H5C6H4) were found to lead to the incorporation of 4 equiv of RNC. In each case, two of the isocyanides have, with the pentadienyl ligand, formed a coordinated diazabutadiene ligand and a seven-carbon-atom ring, while the other two have formed an unusual indole which is attached to the former pentachenyl ligand and to an amide which is coordinated to the metal center. For the p-C2H5C6H4NC product, the space group is P1BAR with a = 10.858 (11) angstrom, b = 11.103 (5) angstrom, c = 17.552 (8) angstrom, alpha = 90.35 (3)-degrees, beta = 96.80 (3)-degrees, gamma = 104.28 (6)-degrees, and V = 2034.8 angstrom3 for Z = 2. The structure was refined to discrepancy indices R = 0.057 and R(W) = 0.059.

  DOI：

  10.1021/om00046a015