9,9'-bis(4,5-diaza-9D-fluorene) | 1415222-71-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 9,9'-bis(4,5-diaza-9D-fluorene)
• CAS: 1415222-71-7
• 化学式: C₂₂H₁₄N₄
• 分子量: 336.364
• InChiKey: ZQXQAKMRDVIPFV-IUKNHUCNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.19
• 重原子数：
  26.0
• 可旋转键数：
  1.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  51.56
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  4,5-二氮芴-9-酮 在 ⁽²⁾H₂O*⁽²⁾H₄N₂ 作用下， 以45%的产率得到9,9'-bis(4,5-diaza-9D-fluorene)
  参考文献：
  名称：

  Thermal Dihydrogen Elimination from Cp*₂Yb(4,5-diazafluorene)

  摘要：

  The reaction of 4,5-diazafluorene with Cp-2*Yb(OEt2), where Cp* is pentamethylcyclopentadienyl, affords the isolable adduct Cp-2*Yb(4,5-diazafluorene) (1), which slowly eliminates H-2 to form Cp-2*Yb(4,5-diazafluorenyl) (2); the net reaction is therefore 1 --> 2 + H-center dot. The ytterbium atom in 1 is shown to be intermediate valent by variable-temperature L-III-edge X-ray absorption near edge (XANES) spectroscopy, consistent with its low effective magnetic moment (mu(eff)). The experimental studies are supported by complete active space self-consistent field (CASSCF) calculations, showing that two open-shell singlets he below the triplet state. The two open shell singlets are calculated to be multiconfigurational and closely spaced, in agreement with the observed temperature dependence of the XANES and chi data, which are fit to a Boltzmann distribution. A mechanism for dihydrogen formation is proposed on the basis of kinetic and labeling studies to involve the bimetallic complex (Cp-2*Yb)(2)(4,5-diazafluorenyl)(2), in which the heterocyclic amine ligands are joined by a carbon-carbon bond at C(9)-C(9').

  DOI：

  10.1021/om300876b