tris(2,4-di-tert-butylphenolato)titanium(IV) chloride | 863608-75-7

• 英文名称: tris(2,4-di-tert-butylphenolato)titanium(IV) chloride
• 英文别名: [chlorotris(2,4-di-tert-butylphenolate)titanium(IV)]；[TiCl(2,4-di-tert-butylphenolato)3]
• CAS: 863608-75-7
• 化学式: C₄₂H₆₃ClO₃Ti
• 分子量: 699.293
• InChiKey: BGDNFWNLJBIJDD-UHFFFAOYSA-J

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

• 作为反应物：
  描述：

  tris(2,4-di-tert-butylphenolato)titanium(IV) chloride 、 三乙基硼氢化钠 以 甲苯 为溶剂， 生成 tetrakis(2,4-di-tert-butylphenolato)titanium(IV)
  参考文献：
  名称：

  Unusual Formation of Two New Titanium(IV) Tetraphenolates

  摘要：

  当2,6-二叔丁基苯酚和TiCl4以3:1的比例反应生成物质，经过Na[HBEt3]处理后，所得到的分离产物不是(2,6-叔丁基2C6H3O)3Ti(HBEt3)，而是异构化酯(2,4-叔丁基2C6H3O)4Ti，具有分子S4对称性。在TiCl4和Na[HBEt3]反应时，2,6-二异丙基苯酚的R取代基没有发生这种重排。对于三(2,6-二异丙基苯酚氧)四钛(IV)氯和锂双(五氟苯氧基)氢硼酸盐反应产物的意外结果也被观察到。分离出的产物被证明是二聚体三(五氟苯氧基) (2,6-二异丙基苯酚氧)四钛(IV)，具有两个桥联五氟苯氧基团，生成五配位的钛原子。

  DOI：

  10.1515/znb-2011-0110
• 作为产物：
  描述：

  2,4-二叔丁基苯酚 、 四氯化钛 在 n-butyl lithium 作用下， 以 乙醚 、 正己烷 为溶剂， 以34%的产率得到tris(2,4-di-tert-butylphenolato)titanium(IV) chloride
  参考文献：
  名称：

  Molecular engineering of coordination pockets in chloro-tris-phenoxo complexes of titanium(IV)

  摘要：

  The chloro-tris-phenoxo complexes [TiCl(OAr)(3)] (OAr = OC6H4CMe-(3)-4 (1). OC6H2Me3-2A (2). OC6H2Me3-2,4,6 (4), OC6H3(CHMe2)(2)-2,6 (5), OC6H3(CMe3)(2)-2,4 (6) and OC6H4Ph-2 (8) are prepared by heating 3 equivalents of the phenol and [TiCl4] in toluene. X-ray crystal structure determinations show that 2 is a phenoxy-bridged dimer with the ortho-methyl groups making the beginning of a pocket about the terminal chloro ligand and 6 is a tetrahedral monomer in which the pocket is more well developed by the ortho-tert-butyl groups. Both 2 and 6 react with dmbipy to give [TiCl(OAr)(3)(dmbipy)] [OAr = OC6H3Me2-2,4 (3) and OC6H3(CMe3)2-2,4 (7)] in which the original pocket is destroyed. Reaction of TiCl4 with 3 equivalents of LiOC6H4Ph-2 in diethyl ether gives [TiCl(OC6H4Ph-2)(3)(diethyl ether)] (9) for which an X-ray crystal structure determination shows a trigonal bipyramidal coordination geometry with the diethyl ether lying trans to the chloro ligand. The three phenoxide ligands make up the equatorial plane which takes the 2-phenyl substituent on each phenoxo ligand away from the chloro ligand resulting in a partially collapsed cavity. The tied-back analogues of 2 and 6, [TiCl{OC6H2Me2-2,4-CH2-6)(3)N)] (11) and [TiCl({OC6H2(CMe3)(2)-2,4-CH2-6}(3)N)] (.) diethyl ether (12), are prepared by adding (HOArCH2)(3)N [Ar = C6HMe2-2,4 and C6H2(CMe3)(2) 2.4] to [TiCl(OCHMe2)(3)] in diethyl ether. An X-ray crystal structure of 12 showed a trigonal bipyramidal structure with a coordination environment about the terminal chloro ligand similar to that found in 6. Complex 12 reacts with pyridine to form the 6-coordinate complex [TiCl{OC6H2(CMe3)(2)-2,4-CH2-6)(3)N)(py)] (13). (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2005.12.027

文献信息

• Synthesis, Structure, Coordination Expansion and Theoretical Modelling of Dichlorobis(phenoxo) Titanium( <scp>IV</scp> ) Complexes
  作者：Alastair J. Nielson、Chaohong Shen、Peter Schwerdtfeger、Joyce M. Waters

  DOI：10.1002/ejic.200400769

  日期：2005.4

  Thermalisation of TiCl 4 and two equivalents of a phenol in toluene is found to be the best preparative method for quantitative yields of a variety of dichlorobis(phenoxo) complexes. [TiCl 2 (OC 6 H 4 CMe 3 -4) 2 ] (1) is monomeric in benzene, a phenoxo-bridged dimer in the solid state and undergoes coordination expansion with 4,4'-dimethyl-2,2'-bipyridine (dmbipy) to give [TiCl 2 (OC 6 H 4 CMe 3 -4)

  发现在甲苯中加热 TiCl 4 和两当量的苯酚是各种二氯双（苯氧基）配合物定量产率的最佳制备方法。[TiCl 2 (OC 6 H 4 CMe 3 -4) 2 ] (1) 在苯中是单体，苯是固态的苯氧桥二聚体，并与 4,4'-二甲基-2,2'-联吡啶发生配位膨胀(dmbipy) 得到 [TiCl 2 (OC 6 H 4 CMe 3 -4) 2 (dmbipy)] (2)。也是单体的 [TiCl 2 (OC 6 H 2 Me 3 -2,4,6) 2 ] (3) 和 [TiCl 2 (OC 6 H 3 iPr 2 -2,6) 2 ] (5) 扩展了它们的配位用 dmbipy 得到 [TiCl 2 (OC 6 H 2 Me 3 -2,4,6) 2 (dmbipy)] (4) 和 [TiCl 2 (OC 6 H 3 iPr 2 -2,6) 2 (dmbipy)] (6). 相比之下，[TiCl 2 (OC