(thp)2CaCp2 | 1272031-18-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧烷类
• 英文名称: (thp)2CaCp2
• 英文别名: Calcium;cyclopenta-1,3-diene;oxane
• CAS: 1272031-18-1
• 化学式: C₂₀H₃₀CaO₂
• 分子量: 342.535
• InChiKey: VPQLIEBXIQANGD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  23
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  18.5
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  四氢吡喃 、 bis(thf) calcocene 以97%的产率得到(thp)2CaCp2
  参考文献：
  名称：

  Coordination Behavior of Calcocene and Its Use as a Synthon for Heteroleptic Organocalcium Compounds

  摘要：

  The insoluble calcocene Ca(eta(5)-C5H5)(2) readily dissolves after addition of Lewis bases. Monodentate donor solvents such as tetrahydrofuran (thf), pyridine (py), and tetrahydropyran (thp) forrn complexes of the type [(L)(2)CaCp2] (L = thf (1), py (2), thp (4)). Bidentate Lewis bases such as 1,2-bis(dimethylamino)ethane (tmeda) and 1,2-dimethoxyethane (dme) act as chelating ligands in complexes of the type [(L)CaCp2] (L = tmeda (3), dme (5)). Multidentate ether of the type MeO-(CH2CH2O)(n)-Me (n = 2, diglyme; n = 3, triglyme; n = 4, tetraglyme) bind in all cases as tridentate Lewis bases of the type [(eta(3)-L)CaCp2] (L = diglyme (6), triglyme (7), tetraglyme (8)), but the formation of [(L)CaCp](+) cations with these ethers or even with crown ilathers was not observed. However, partial hydrolysis of 1 releases one Cp ligand, and from this reaction mixture crystalline [(15C5)CaCp](+)[(thf)CaCp3](-) (9) precipitates in the.presence of 15-crown-5 (15C5). Calcocene behaves as a pseudohalide complex of calcium, and of 1 or 5 with phenyllithium in the presence of DME yields heteroleptic [(dme)(eta(5)-Cp)Ca(mu-Ph)](2) (10), which forms a diner with bridging phenyl groups in the solid state. Especially this last reaction offers an expansion of organocalcium chemistry.

  DOI：

  10.1021/om100806f