Lithium-2,4,6-tris(trifluormethyl)phenoxid | 128780-98-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Lithium-2,4,6-tris(trifluormethyl)phenoxid
• 英文别名: lithium;2,4,6-tris(trifluoromethyl)phenolate
• CAS: 128780-98-3
• 化学式: C₉H₂F₉O*Li
• 分子量: 304.041
• InChiKey: QQUUYVDOGRFVKQ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.82
• 重原子数：
  20
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  23.1
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  bi(allylnickel bromide) 、 Lithium-2,4,6-tris(trifluormethyl)phenoxid 以 乙醚 为溶剂， 以89%的产率得到[(η3-allyl)(μ-2,4,6-tris(trifluoromethyl)phenoxide)nickel]2
  参考文献：
  名称：

  Synthesis of Allylnickel Aryloxides and Arenethiolates: Study of Their Dynamic Isomerization and 1,3-Diene Polymerization Activity

  摘要：

  A new family of allylnickel(II) complexes, [Ni(eta3-allyl)(mu-X)]2 (X = ArO, ArS), have been synthesized by anion metathesis of the sodium or lithium salts of aryloxides or arenethiolates with[Ni(eta3-allyl)(mu-Br)]2. The complexes are proposed to be dimeric and to consist of a mixture of cis and trans isomers. A dynamic process rapidly equilibrates the cis and trans isomers of the pentafluorophenoxide, 2,6-difluorophenoxide, and 3,5-bis(trifluoromethyl)phenoxide complexes on the H-1 NMR time scale. The 2,6-dimethylphenoxide, 2,6-diisopropylphenoxide, 2,4,6-tris(trifluoromethyl)phenoxide, and pentafluorothiophenoxide complexes are static at room temperature. A variable-temperature NMR study of the 3,5-bis(trifluoromethyl)phenoxide complex provided activation enthalpy and entropy values of 12.9 kcal/mol and -6.6 cal/(K mol), respectively. Allyl rotation or cleavage of one of the mu-X bridges is proposed as the mechanism for the isomerization. The pentafluorophenoxide, 3,5-bis(trifluoromethyl)phenoxide, and 2,4,6-tris(trifluoromethyl)phenoxide complexes initiate the rapid polymerization of 1,3-cyclohexadiene and 1,3-butadiene to form high-molecular weight, 1,4-linked polymers.

  DOI：

  10.1021/om00017a073
• 作为产物：
  描述：

  2,4,6-三(三氟甲基)苯酚 在 正丁基锂 作用下， 以 乙醚 、 正己烷 为溶剂， 反应 2.0h， 以86%的产率得到Lithium-2,4,6-tris(trifluormethyl)phenoxid
  参考文献：
  名称：

  Roesky, Herbert W.; Scholz, Mario; Noltemeyer, Mathias, Chemische Berichte, 1990, vol. 123, # 12, p. 2303 - 2309

  摘要：

  DOI：

文献信息

• ROESKY, HERBERT W.;SCHOLZ, MARIO;NOLTEMEYER, MATHIAS, CHEM. BER., 123,(1990) N2, C. 2303-2309
  作者：ROESKY, HERBERT W.、SCHOLZ, MARIO、NOLTEMEYER, MATHIAS

  DOI：——

  日期：——
• Synthesis of Allylnickel Aryloxides and Arenethiolates: Study of Their Dynamic Isomerization and 1,3-Diene Polymerization Activity
  作者：Philip D. Hampton、Si Wu、Todd M. Alam、Jerome P. Claverie

  DOI：10.1021/om00017a073

  日期：1994.5

  A new family of allylnickel(II) complexes, [Ni(eta3-allyl)(mu-X)]2 (X = ArO, ArS), have been synthesized by anion metathesis of the sodium or lithium salts of aryloxides or arenethiolates with[Ni(eta3-allyl)(mu-Br)]2. The complexes are proposed to be dimeric and to consist of a mixture of cis and trans isomers. A dynamic process rapidly equilibrates the cis and trans isomers of the pentafluorophenoxide, 2,6-difluorophenoxide, and 3,5-bis(trifluoromethyl)phenoxide complexes on the H-1 NMR time scale. The 2,6-dimethylphenoxide, 2,6-diisopropylphenoxide, 2,4,6-tris(trifluoromethyl)phenoxide, and pentafluorothiophenoxide complexes are static at room temperature. A variable-temperature NMR study of the 3,5-bis(trifluoromethyl)phenoxide complex provided activation enthalpy and entropy values of 12.9 kcal/mol and -6.6 cal/(K mol), respectively. Allyl rotation or cleavage of one of the mu-X bridges is proposed as the mechanism for the isomerization. The pentafluorophenoxide, 3,5-bis(trifluoromethyl)phenoxide, and 2,4,6-tris(trifluoromethyl)phenoxide complexes initiate the rapid polymerization of 1,3-cyclohexadiene and 1,3-butadiene to form high-molecular weight, 1,4-linked polymers.
• Roesky, Herbert W.; Scholz, Mario; Noltemeyer, Mathias, Chemische Berichte, 1990, vol. 123, # 12, p. 2303 - 2309
  作者：Roesky, Herbert W.、Scholz, Mario、Noltemeyer, Mathias

  DOI：——

  日期：——