[YbCp2(O-C6H3(t)Bu2-2,6)(thf)] | 708271-09-4

• 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: [YbCp2(O-C6H3(t)Bu2-2,6)(thf)]
• 英文别名: cyclopenta-1,3-diene;2,6-ditert-butylphenolate;oxolane;ytterbium(3+)
• CAS: 708271-09-4
• 化学式: C₂₈H₃₉O₂Yb
• 分子量: 580.656
• InChiKey: FJMGDERUMUPURK-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  6.96
• 重原子数：
  31
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  32.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  (η5-C5H5)3Yb(tetrahydrofuran) 、 2,6-二叔丁基苯酚 以 四氢呋喃 为溶剂， 以73%的产率得到[YbCp2(O-C6H3(t)Bu2-2,6)(thf)]
  参考文献：
  名称：

  Synthesis and structural studies of heteroleptic complexes of ytterbium(III) involving aryloxy- or alkoxy- and cyclopentadienyl ligands

  摘要：

  Treatment of tris-cyclopentadienyl-ytterbium in thf with one equivalent of 2,6-di(tert-butyl)phenol, N,N-dimethyl-2-aminoethanol or N,N-diethyl-2-aminoethanol resulted in substitution of one cyclopentadienyl ligand and formation of [YbCp2(O-C6H3'Bu-2,6)(thf)] (1), [{YbCp2(mu-OCH2CH2NMe2)}(2)] (2) or [{YbCp2(mu-OCH2CH2NEt2)}(2)](.)(thf)(2) (3), respectively. All compounds were characterised by spectroscopic and X-ray crystallographic techniques, the latter two also being studied by variable temperature H-1 NMR spectroscopy. Compound (1) is mononuclear with the Yb centre bound by two eta(5)-cyclopentadienyl ligands one O-bound thf and an O-bound phenoxy ligand. Compounds (2) and (3) are centrosymmetric dimers with the Yb centre bound by two eta(5)-cyclopentadienyl ligands, while the bidentate ligands chelate the metal centre and also bridge to the adjacent Yb through the alkoxy oxygen atom. Variable temperature H-1 NMR studies on compounds (2) and (3) show a solution-state equilibrium between the dimeric solid-state structure and one with the nitrogen atoms non-bound to Yb. (C) 2003 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2003.11.009