tetramethylammonium 1,2,34-tetrakis(trifluoromethyl)cyclopentadienide | 85422-17-9

• 分子结构分类: 有机化合物 - 有机金属化合物
• 英文名称: tetramethylammonium 1,2,34-tetrakis(trifluoromethyl)cyclopentadienide
• CAS: 85422-17-9
• 化学式: C₄H₁₂N*C₉HF₁₂
• 分子量: 411.234
• InChiKey: UQUIEVZUWIXAHS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  26.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  tetramethylammonium 1,2,34-tetrakis(trifluoromethyl)cyclopentadienide 在 盐酸 、 potassium nitrite 、 nitrosonium tetrafluoroborate 作用下， 以 四氢呋喃 为溶剂， 反应 0.5h， 生成 N,N-dimethylimidazole-2-thione S-tetrakis(trifluoromethyl)cyclopentadienylide
  参考文献：
  名称：

  Diazotetrakis(trifluoromethyl)cyclopentadiene and ylides of electronegative elements

  摘要：

  DOI：

  10.1021/ja00349a032
• 作为产物：
  描述：

  1,2,4,5-四(三氟甲基)-3-硫杂-6,7-二氮杂三环[3.3.0.02,4]辛-6-烯 在 potassium carbonate 、 1,3-二甲基-1,3-二氢-2H-咪唑-2-硫酮 作用下， 以 乙醚 、 乙腈 为溶剂， 反应 12.5h， 生成 tetramethylammonium 1,2,34-tetrakis(trifluoromethyl)cyclopentadienide
  参考文献：
  名称：

  Diazotetrakis(trifluoromethyl)cyclopentadiene and ylides of electronegative elements

  摘要：

  DOI：

  10.1021/ja00349a032

文献信息

• Parameter scale for substituent effects in cyclopentadienyl complexes based on gas-phase electron-transfer equilibrium studies of ruthenocene derivatives
  作者：Matthew F. Ryan、Allen R. Siedle、Mark J. Burk、David E. Richardson

  DOI：10.1021/om00060a047

  日期：1992.12

  Gas-phase electron-transfer equilibrium (ETE) studies have been used to obtain the free energies of ionization at 350 K for a number of ruthenocene derivatives of general formula LL'Ru, where L and L' are derivatives of the eta5-cyclopentadienyl ligand (Cp). Equilibrium constants were determined by using Fourier transform ion cyclotron resonance mass spectrometry Various metallocene and organic reference compounds have been used to establish the free energies of ionization (DELTAG(i)-degrees), and the derived values cover a range from approximately 135 to 195 kcal mol-1. A parameter scale (gamma) for Cp substituent effects is derived from the data by assigning anchor parameters to Cp and eta5-pentamethylcyclopentadienyl (Cp*). The ETE results suggest that L = fluorenyl does not stabilize the oxidation of Cp*RuL to the extent that L = Cp* does, with the effect of L = Flu being approximately 65% of the Cp* effect. The consistency of the calculated free energies of ionization based on the assumption of ligand additivity is within approximately 3 kcal mol-1. The potential usefulness of the gamma parameters in correlation and prediction of Cp substituent effects in organometallic reactivity and catalysis is considered.