Ba(C5(methyl)5)2(THF)2 | 112409-02-6

• 分子结构分类: 有机化合物
• 英文名称: Ba(C5(methyl)5)2(THF)2
• 英文别名: barium(2+);oxolane;1,2,3,4,5-pentamethylcyclopenta-1,3-diene
• CAS: 112409-02-6
• 化学式: C₂₈H₄₆BaO₂
• 分子量: 552.002
• InChiKey: SGRXCUOAKZMCFR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.11
• 重原子数：
  31
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  titanium(IV) isopropylate 、 Ba(C5(methyl)5)2(THF)2 在 水 作用下， 以 gas 为溶剂， 生成 barium titanate
  参考文献：
  名称：

  Synthesis and characterisation of cyclopentadienyl complexes of barium: precursors for atomic layer deposition of BaTiO₃

  摘要：

  Cyclopentadienyl complexes Ba(C5Me5)(2)(THF)(2) (1), Ba(C5Me5)(2)(A) (A = THF, dien, trien, diglyme, triglyme) (2-5), Ba((Pr3C5H2)-C-i)(2)(THF)(2) (6), Ba((Bu3C5H2)-C-t)(2)(THF) (7), Ba(Me2NC2H4C5Me4)(2) (8) and Ba(EtOC2H4C5Me4)(2) (9) were prepared and characterised with TGA/SDTA, NMR and MS. Crystal structures of 2, 4, 5, 7, 8 and 9 are presented. All complexes prepared sublime under reduced pressure and complexes 1, 6 and 7 showed volatility also under atmospheric pressure. Complexes 1, 6 and 7 lose the coordinated THF when evaporated while complexes 2-5 are sublimable as complete molecules under reduced pressure. Complexes with bulky cyclopentadienyl ligands (6 and 7) are the most thermally stable and volatile among the prepared barocenes. X-Ray structure determinations reveal that all the complexes studied are monomeric. Complexes 1, 7 and 8 were successfully tested in BaTiO3 thin film depositions by atomic layer deposition (ALD).

  DOI：

  10.1039/b400235k