2-(3,5-(CF3)2-C6H3-NCH)C4H3NH | 274687-43-3

• 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: 2-(3,5-(CF3)2-C6H3-NCH)C4H3NH
• 英文别名: HNC4H3CH=NC6H3-3,5-(CF3)2；N-[3,5-Bis(trifluoromethyl)phenyl]-1H-pyrrole-2-methanimine；N-[3,5-bis(trifluoromethyl)phenyl]-1-(1H-pyrrol-2-yl)methanimine
• CAS: 274687-43-3
• 化学式: C₁₃H₈F₆N₂
• 分子量: 306.21
• InChiKey: WJJODFSQPGJXPK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  28.2
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  2-(3,5-(CF3)2-C6H3-NCH)C4H3NH 、 四氯化钛 在 n-butyl lithium 作用下， 以 乙醚 、 正己烷 、 正庚烷 为溶剂， 以33%的产率得到[2-(3,5-(CF3)2-C6H3-NCH)C4H3N]2TiCl2
  参考文献：
  名称：

  New Titanium Complexes Having Two Pyrrolide−Imine Chelate Ligands:  Syntheses, Structures, and Ethylene Polymerization Behavior

  摘要：

  New titanium complexes 1-4 having two nonsymmetric bidentate pyrrolide-imine chelate ligands, [2-(RNCH)C4H3N](2)TiCl2 (1, R = Ph; 2, R = Et; 3, R = n-hexyl; 4, R = cyclohexyl), are prepared in good yields from the lithium salt of the corresponding ligands and TiCl4. Complex I is suggested by DFT calculations to adopt a distorted-octahedral structure in which the two pyrrolide-N atoms are situated in trans positions, while the two imine-N atoms and the two Cl atoms are located cis to one another. The spatial disposition elucidated by X-ray crystallographic analysis of complex 1 is consistent with the preferred structure predicted by DFT calculations. The molecular structures of complexes 2 and 4 established by X-ray analyses are very similar to that of complex 1. DFT calculations suggest that an active species derived from complex 1, for ethylene polymerization, possesses cis-located active sites trans to the imine-N atoms. These complexes were investigated as ethylene polymerization catalysts. Using methylalumoxane (MAO) as a cocatalyst, these complexes display very high activities and produce high-molecular-weight polyethylenes. Among them, complex 4 exhibits the highest activity (14 100 kg of polymer/((mol of Ti) h) comparable to that of Cp2TiCl2 with a very high molecular weight (M-v) value of 2 601 000. Alternatively, using Ph3CB(C6F5)(4)/i-Bu3Al as a cocatalyst, these complexes produce ultrahigh-molecular-weight polyethylenes (M-v > 4 000 000) with high activities (1500-2000 kg of polymer/((mol of Ti)/h).

  DOI：

  10.1021/om010468q

文献信息

• C−H Bond Activation by Unsymmetrical 2-(<i>N</i>-Arylimino)pyrrolide Pt Complexes:  Geometric Effects on Reactivity
  作者：Carl N. Iverson、Charles A. G. Carter、R. Tom Baker、John D. Scollard、Jay A. Labinger、John E. Bercaw

  DOI：10.1021/ja036511d

  日期：2003.10.1

  Reactions of chloroplatinum methyl complexes with N-(arylimino)pyrrolide anions afford cis and trans neutral platinum methyl complexes. Isomers with methyl trans to the pyrrolide nitrogen activate benzene C-H bonds at 85 degrees C more than 80 times faster than the corresponding cis isomer. In addition, reactions of platinum dimethyl complexes with N-(arylimino)pyrroles (Ar = 4-substituted phenyl)

  氯铂甲基络合物与 N-（芳基亚氨基）吡咯阴离子的反应提供顺式和反式中性铂甲基络合物。与吡咯氮原子具有甲基反式的异构体在 85 摄氏度下激活苯 CH 键的速度比相应的顺式异构体快 80 倍以上。此外，铂二甲基配合物与 N-（芳基亚氨基）吡咯（Ar = 4-取代苯基）在 C6D6 中在环境温度下的反应得到未标记的甲烷和含有重度氘化 Pt-Me 的顺式甲基配合物。相比之下，庞大的芳基取代基产生甲烷同位素和反式 Pt-Ph 产物。讨论了这些观察结果的起源。