lithium;1,1,1,3,3,3-hexafluoro-2-(6-trimethylsilylpyridin-2-yl)propan-2-olate | 192432-35-2

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 英文名称: lithium;1,1,1,3,3,3-hexafluoro-2-(6-trimethylsilylpyridin-2-yl)propan-2-olate
• CAS: 192432-35-2
• 化学式: C₁₁H₁₂F₆NOSi*Li
• 分子量: 323.239
• InChiKey: FOWHUCUZYPSICK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.69
• 重原子数：
  21.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  35.95
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  lithium;1,1,1,3,3,3-hexafluoro-2-(6-trimethylsilylpyridin-2-yl)propan-2-olate 以 正己烷 、 甲苯 为溶剂， 生成
  参考文献：
  名称：

  Neutral and Cationic Zirconium Benzyl Complexes Containing Bidentate Pyridine−Alkoxide Ligands. Synthesis and Olefin Polymerization Chemistry of (pyCR₂O)₂Zr(CH₂Ph)₂ and (pyCR₂O)₂Zr(CH₂Ph)⁺ Complexes

  摘要：

  The reaction of Zr(CH2Ph)(4) with the pyridine alcohols 6-pyCR(1)R(2)OH (2a, R-1 = R-2 = CF3; 2b, R-1 = R-2 = Me; 2c, R-1 = H, R-2 = CF3) yields dibenzyl complexes (pyCR(1)R(2)O)(2)Zr(CH2Ph)(2) (3a-c). These species adopt distorted octahedral structures with a trans-O, cis-N, cis-C ligand arrangement but undergo rapid inversion of configuration at Zr on the NMR time scale, with racemization barriers in the range from 8.6 (3b) to 10.1 (3c) kcal/mol. 3a and 3b react with B(C6F5)(3) to yield [(pyCR(1)R(2)O)(2)Zr(CH2Ph)][PhCH2B(C6F5)(3)] (6a,b) and with [HNMe2Ph][B(C6F5)(4)] to yield [(pyCR(1)R(2)O)(2)Zr(CH2Ph)][B(C6F5)(4)] (7a,b). NMR spectra indicate that 6a,b and 7a,b are not strongly ion-paired in CD2Cl2. 6a polymerizes ethylene and 1-hexene to low molecular weight polymers. [{pyCH(CF3)O}(2)Zr(CH2Ph)][PhCH2B(C6F5)(3)] (6c, generated in situ) is much less active for ethylene polymerization than 6a, and 6b is inactive.

  DOI：

  10.1021/om9702439