cyclo-tetra-μ-oxo-tetrakis(chloro[(1,2,3,3a,7a-η)-4,5,6,7-tetrahydro-4,7-methano-1H-indenyl]titanium) | 219660-19-2

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: cyclo-tetra-μ-oxo-tetrakis(chloro[(1,2,3,3a,7a-η)-4,5,6,7-tetrahydro-4,7-methano-1H-indenyl]titanium)
• CAS: 219660-19-2
• 化学式: C₄₀H₄₄Cl₄O₄Ti₄
• 分子量: 922.119
• InChiKey: NUPGTWGBOLOWMV-SQDKHFJZSA-J

计算性质

• 辛醇/水分配系数(LogP)：
  -1.39
• 重原子数：
  52
• 可旋转键数：
  0
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  4
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  四氯化钛 、 exo-4,5,6,7-tetrahydro-2-(trimethylsilyl)-4,7-methano-2H-indene 以 甲苯 为溶剂， 以66%的产率得到cyclo-tetra-μ-oxo-tetrakis(chloro[(1,2,3,3a,7a-η)-4,5,6,7-tetrahydro-4,7-methano-1H-indenyl]titanium)
  参考文献：
  名称：

  A [{TiCl₂(isodiCp)}₂(μ-O)] Dimer and a Twinned Cyclic [TiCl(isodiCp)(μ-O)]₄Tetramer

  摘要：

  The mu-oxo dimer mu-oxo-bis{dichloro[(1,2,3,3a,7a-eta)4,5,6,7-tetrahydro-4,7-methano-1H-indenyl]titanium}, [Ti2Cl4(mu-O)(C10H11)(2)], and the mu-oxo cyclic tetramer, cyclo-tetra-mu-oxo-tetrakis{chloro[(1,2,3,3a,7a-eta)-4,5,6,7-tetrahydro-4,7-methano-1H-indenyl]titanium}, [Ti4Cl4(mu-O)(4)(C10H11)(4)], have been synthesized by electrophilic attack of TiCl4 on the exo-trimethylsilyl derivative of isodiCp (isodiCp is the isodicyclopentadienide anion or 4,5,6,7-tetrahydro-4,7-methano-1H-indene) in the presence of trace amounts of moisture. Both structures are endo isomers, with each Ti atom bonded in a eta(5) manner to the Cp ring of the isodiCp ligand. Both display a slight bending of the isodiCp group about the bond common to the Cp ring and the norbornane fragment, such that the norbornane group is displaced in the direction away from the Ti atom. The dihedral angles which describe this bending are 9.0(3) and 10.2(3)degrees for the dimer, and 9.2(2)degrees for the tetramer. The dimer contains a bent Ti-O-Ti angle of 159.5 (2)degrees. The tetramer forms tetragonal crystals, which are twinned by merohedry on the (110) plane. The tetramer molecule contains a crystallographic (4) over bar axis, with the Ti atoms linked by the O atoms in a mu-OXO manner to form an eight-membered ring.

  DOI：

  10.1107/s0108270198006945