[Zr(η(5)-NC4(CH3)4)(CH2C6H5)3] | 380609-02-9

• 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: [Zr(η(5)-NC4(CH3)4)(CH2C6H5)3]
• 英文别名: methanidylbenzene;2,3,4,5-tetramethylpyrrol-1-ide;zirconium(4+)
• CAS: 380609-02-9
• 化学式: C₂₉H₃₃NZr
• 分子量: 486.812
• InChiKey: QIOAWTOBLWXBLP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.48
• 重原子数：
  31
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2,3,4,5-四甲基吡咯 、 四苄基锆 以 甲苯 为溶剂， 生成 [Zr(η(5)-NC4(CH3)4)(CH2C6H5)3]
  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