Ti(σ-2,5-dimethylpyrrolyl)(NMe2)3 | 1202170-29-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: Ti(σ-2,5-dimethylpyrrolyl)(NMe2)3
• CAS: 1202170-29-3
• 化学式: C₁₂H₂₆N₄Ti
• 分子量: 274.245
• InChiKey: NIEGNXQEPFQVPB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.45
• 重原子数：
  17.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  14.65
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  2,5-二甲基吡咯 、 tetrakis(dimethylamido)titanium(IV) 以 甲苯 为溶剂， 以92%的产率得到Ti(σ-2,5-dimethylpyrrolyl)(NMe2)3
  参考文献：
  名称：

  Effect of ancillary ligands in the hapticity of the pyrrolyl ligand in [Ti(pyrrolyl)(NMe2)xCl3−x] (x=0, 1, 2, 3) complexes

  摘要：

  Two complete series of titanium complexes of the type [Ti(pyrrolyl)(NMe2)xCl(3-x)] (pyrrolyl = 2,3,4,5-tetramethylpyrrolyl (TMP), x = 3 (1), 2 (2), 1 (3), 0 (4); pyrrolyl = 2,5-dimethylpyrrolyl (DMP), x = 3 (5), 2 (6), 1 (7), 0 (8)) were prepared by reaction of equimolar amounts of either [Ti(NMe2)(x)Cl4-x] (x = 4, 3 and 2) with the corresponding pyrrole (1-3 and 5-7) or TiCl4 with Li(pyrrolyl) (4 and 8). A study on the effect on the pyrrolyl coordination mode of the number of strong pi-donor amido ligands present in the Ti coordination sphere was carried out by C-13 NMR spectroscopy and by X-ray diffraction, when possible. For both pyrrolyl ligands, the eta(5)-coordination to the metal is favoured when there are two or less coordinated amido ligands. However, the presence of a third amido ligand inhibits this type of coordination, shifting the pyrrolyl ring to a sigma N binding mode (eta(1)), due to an increase of the electron density at the metal centre. For these two complete series of Ti monopyrrolyl complexes we have observed that C-13 NMR deshielding parameters (in relation to the parent pyrrole molecules), in the absence of detectable eta(5)-eta(1) dynamic behaviour, could be used as an assignment criterion for the N-heterocyclic ring type of coordination in Ti pyrrolyl complexes. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2010.03.007