bis[(benzaldehyde)(μ-chloro)dichloro(2-propoxo)titanium(IV)] | 282533-74-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: bis[(benzaldehyde)(μ-chloro)dichloro(2-propoxo)titanium(IV)]
• 英文别名: benzaldehyde;propan-2-olate;trichlorotitanium(1+)
• CAS: 282533-74-8
• 化学式: C₂₀H₂₆Cl₆O₄Ti₂
• 分子量: 638.902
• InChiKey: NSONJZAHMUJFNV-UHFFFAOYSA-H

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：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  bis[(benzaldehyde)(μ-chloro)dichloro(2-propoxo)titanium(IV)] 、 异丙醇 以 二氯甲烷 为溶剂， 以57.1%的产率得到(benzaldehyde)trichloro(2-propanol)(2-propoxo)titanium(IV)
  参考文献：
  名称：

  The synthesis of [Ti(O-i-Pr)Cl2(PhCHO)(μ-Cl)]2 and its reactions with oxygen-containing ligands L (L=DMF, DMSO, i-PrOH). The crystal structure of Ti(O-i-Pr)Cl3(PhCHO)(i-PrOH) and the 1H variable-temperature NMR studies of solution structures of [Ti(O-i-Pr)Cl2(PhCHO)(μ-Cl)]2 and Ti(O-i-Pr)Cl3(PhCHO)L

  摘要：

  Ti(O-i-Pr)Cl-3 reacted with 1 molar equiv. of benzaldehyde to give the dimeric complex [Ti(O-i-Pr)Cl-2(PhCHO)(mu-Cl)](2) (2) which reacted further with 2 molar equiv. of N,N-dimethylformamide (DMF), dimethyl sulfoxide (DMSO). or 2-propanol (i-PrOH) to give the six-coordinate monomeric complexes Ti(O-i-Pr)Cl-3(PhCHO)L (L = DMF (3), DMSO (4), or i-PrOH (5)). In the reaction of 2 with i-PrOH, the formation of the simple adduct 5 demonstrates the preferred nature of the monomeric six-coordinate species to the chloride-bridged or the alkoxide-bridged dimeric complex. The complexes 2-5 are highly dynamic in solution and the H-1 variable-temperature NMR studies show 17 observable -CHO signals for the chloride-bridged dimeric complex 2, indicating the presence of more than 10 isomeric species in solution. For the monomeric complexes 3 and 4, all four geometric isomers are observed. For the complex 5, however, the observation of 11 benzaldehyde -CHO signals indicates the presence of hydrogen-bonded dimeric species in solution in addition to the four expected monomeric isomers. The solution structures of complexes 2-5 are discussed. For the complex 5, the dynamic process for the exchange of the hydroxy hydrogen between the O-i-Pr and the i-PrOH ligands is observed. Despite the presence of several isomeric speices in solution, the lowest-enegy species 5-A crystallizes in the triclinic P (1) over bar space group with a = 8.976(2), b = 10.412(2), c = 11.744(2) Angstrom, alpha = 67.49(1), beta = 69.18(1), gamma = 71.68(1)degrees, z = 2, R = 0.043, R-w = 0.064, and Gof = 1.57. The solid state structure of 5-A exhibits the trans, position of the benzaldehyde ligand relative to the 2-propoxide ligand, suggesting a relative bonding order of O--i-Pr > Cl- > i-PrOH > PhCHO. (C) 2000 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0020-1693(00)00033-5
• 作为产物：
  描述：

  Ti(OiPr)Cl3 、 苯甲醛 以 二氯甲烷 为溶剂， 以99%的产率得到bis[(benzaldehyde)(μ-chloro)dichloro(2-propoxo)titanium(IV)]
  参考文献：
  名称：

  The synthesis of [Ti(O-i-Pr)Cl2(PhCHO)(μ-Cl)]2 and its reactions with oxygen-containing ligands L (L=DMF, DMSO, i-PrOH). The crystal structure of Ti(O-i-Pr)Cl3(PhCHO)(i-PrOH) and the 1H variable-temperature NMR studies of solution structures of [Ti(O-i-Pr)Cl2(PhCHO)(μ-Cl)]2 and Ti(O-i-Pr)Cl3(PhCHO)L

  摘要：

  Ti(O-i-Pr)Cl-3 reacted with 1 molar equiv. of benzaldehyde to give the dimeric complex [Ti(O-i-Pr)Cl-2(PhCHO)(mu-Cl)](2) (2) which reacted further with 2 molar equiv. of N,N-dimethylformamide (DMF), dimethyl sulfoxide (DMSO). or 2-propanol (i-PrOH) to give the six-coordinate monomeric complexes Ti(O-i-Pr)Cl-3(PhCHO)L (L = DMF (3), DMSO (4), or i-PrOH (5)). In the reaction of 2 with i-PrOH, the formation of the simple adduct 5 demonstrates the preferred nature of the monomeric six-coordinate species to the chloride-bridged or the alkoxide-bridged dimeric complex. The complexes 2-5 are highly dynamic in solution and the H-1 variable-temperature NMR studies show 17 observable -CHO signals for the chloride-bridged dimeric complex 2, indicating the presence of more than 10 isomeric species in solution. For the monomeric complexes 3 and 4, all four geometric isomers are observed. For the complex 5, however, the observation of 11 benzaldehyde -CHO signals indicates the presence of hydrogen-bonded dimeric species in solution in addition to the four expected monomeric isomers. The solution structures of complexes 2-5 are discussed. For the complex 5, the dynamic process for the exchange of the hydroxy hydrogen between the O-i-Pr and the i-PrOH ligands is observed. Despite the presence of several isomeric speices in solution, the lowest-enegy species 5-A crystallizes in the triclinic P (1) over bar space group with a = 8.976(2), b = 10.412(2), c = 11.744(2) Angstrom, alpha = 67.49(1), beta = 69.18(1), gamma = 71.68(1)degrees, z = 2, R = 0.043, R-w = 0.064, and Gof = 1.57. The solid state structure of 5-A exhibits the trans, position of the benzaldehyde ligand relative to the 2-propoxide ligand, suggesting a relative bonding order of O--i-Pr > Cl- > i-PrOH > PhCHO. (C) 2000 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0020-1693(00)00033-5