[Ti(η(5)-NC4(CH3)4)Cl3] | 140173-85-9

• 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(η(5)-NC4(CH3)4)Cl3]
• 英文别名: Ti(η5-2,3,4,5-tetramethylpyrrolyl)Cl3；2,3,4,5-tetramethylpyrrol-1-ide;trichlorotitanium(1+)
• CAS: 140173-85-9
• 化学式: C₈H₁₂Cl₃NTi
• 分子量: 276.429
• InChiKey: ZTLBHAHIUFTXIH-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  3.94
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  [Ti(η(5)-NC4(CH3)4)Cl3] 、 甲基锂 以 乙醚 、 甲苯 为溶剂， 以42%的产率得到[Ti(η(5)-NC4(CH3)4)(CH3)Cl2]
  参考文献：
  名称：

  Synthesis and characterisation of [M(η5-NC4Me4)(CH2Ph)3] (M=Ti, Zr, Hf) and [Ti(η5-NC4Me4)(Me)Cl2]. Structural determination and bonding of [Ti(η5-NC4Me4)(Me)Cl2] depicting an agostic interaction

  摘要：

  The complex [Ti(eta (5)-NC4Me4)(Me)Cl-2] (1) has been synthesised and characterised. Based upon the X-ray structure and ab initio theoretical calculations performed on the model complex [Ti(eta (5)-NC4H4)(Me)Cl-2] an agostic interaction has been postulated. The synthesis and characterisation of [M(eta (5)-NC4Me4)(CH2Ph)(3)] (M = Ti, 2; Zr, 3; Hf, 4) complexes are also described as well as the possibility of similar agostic interactions, which are discussed from the NMR data and the comparison with analogue carbocyclic compounds. (C) 2001 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-328x(01)00824-5
• 作为产物：
  描述：

  lithium 2,3,4,5-tetramethylpyrrolide 、 四氯化钛 以 甲苯 为溶剂， 以30%的产率得到[Ti(η(5)-NC4(CH3)4)Cl3]
  参考文献：
  名称：

  Dias, Alberto R.; Galvao, Adelino M.; Castro Galvao, Ana, Journal of the Chemical Society, Dalton Transactions

  摘要：

  DOI：

文献信息

• Effect of ancillary ligands in the hapticity of the pyrrolyl ligand in [Ti(pyrrolyl)(NMe2)xCl3−x] (x=0, 1, 2, 3) complexes
  作者：João L. Ferreira da Silva、Ana C. Galvão、André P. Ferreira、Adelino M. Galvão、Alberto R. Dias、Pedro T. Gomes、Margarida S. Salema

  DOI：10.1016/j.jorganchem.2010.03.007

  日期：2010.5

  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.