[Zr(η2-3,5-dimethylpyrazol-1-ato)2(CH2Ph)2] | 960497-80-7

• 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: [Zr(η2-3,5-dimethylpyrazol-1-ato)2(CH2Ph)2]
• 英文别名: 3,5-Dimethylpyrazol-2-ide;methanidylbenzene;zirconium(4+)
• CAS: 960497-80-7
• 化学式: C₂₄H₂₈N₄Zr
• 分子量: 463.737
• InChiKey: UORXJQUQBNZPHL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.05
• 重原子数：
  29
• 可旋转键数：
  0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  27.8
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3,5-二甲基吡唑 、 zirconium tetrachloride bis(tetrahydrofuran) complex 、 甲苯 以 甲苯 为溶剂， 以98%的产率得到[Zr(η2-3,5-dimethylpyrazol-1-ato)2(CH2Ph)2]
  参考文献：
  名称：

  Bis(3,5-dimethylpyrazol-1-ato) zirconium complexes as precursors for ethylene polymerisation upon activation with MAO: Syntheses, characterisation and X-ray molecular structure of [Zr(η2-3,5-Me2Pz)2Cl2(η1-3,5-Me2PzH)2]·(3,5-Me2PzH) and [Zr(η2-3,5-Me2Pz)2(CH2Ph)2] (3,5-Me2Pz=3,5-dimethylpyrazol-1-ato)

  摘要：

  The bis(3,5-dimethylpyrazol-1-ato) zirconium complex [Zr(eta(2)-3,5-Me(2)Pz)(2)(NMe2)(2)(NHMe2)(2)] (2) is obtained by treatment of [Zr(NMe2)(4)] with 2 equiv. of 3,5-dimethylpyrazole 1. The reaction of the [ZrCl4(THF)(2)] adduct with 2 equiv. of the potassium salt of 1 affords the dichloro derivative [Zr(eta(2)-3,5-Me(2)Pz)(2)Cl-2](n) (3), while reaction with 4.1 equiv. of 1 in the presence of 2.1 equiv. of NEt3 affords the dichloro pyrazole adduct [Zr(eta(2)-3,5-Me(2)Pz)(2)Cl-2(eta(1)-3,5-Me(2)PzH)(2)] (4). Treatment of [Zr(CH2Ph)(4)] with 2 equiv. of 1 gives the dibenzyl complex [Zr(eta(2)-3,5-Me(2)Pz)(2)(CH2Ph)(2)](5) via alkane elimination. Compound 4 presents fluxional behaviour in CDCl3 solution, which was studied and quantified by variable-temperature proton NMR experiments. All compounds were characterised by routine analyses and the molecular structures of 4 and 5 were established by single-crystal X-ray diffraction studies. The performance of precursors 3 and 5 was evaluated in ethylene polymerisation upon activation with MAO. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2007.08.001

文献信息

• Bis(3,5-dimethylpyrazol-1-ato) zirconium complexes as precursors for ethylene polymerisation upon activation with MAO: Syntheses, characterisation and X-ray molecular structure of [Zr(η2-3,5-Me2Pz)2Cl2(η1-3,5-Me2PzH)2]·(3,5-Me2PzH) and [Zr(η2-3,5-Me2Pz)2(CH2Ph)2] (3,5-Me2Pz=3,5-dimethylpyrazol-1-ato)
  作者：Martial Sanz、Marta E.G. Mosquera、Tomás Cuenca、Carmen Ramírez de Arellano、Mark Schormann、Manfred Bochmann

  DOI：10.1016/j.poly.2007.08.001

  日期：2007.11

  The bis(3,5-dimethylpyrazol-1-ato) zirconium complex [Zr(eta(2)-3,5-Me(2)Pz)(2)(NMe2)(2)(NHMe2)(2)] (2) is obtained by treatment of [Zr(NMe2)(4)] with 2 equiv. of 3,5-dimethylpyrazole 1. The reaction of the [ZrCl4(THF)(2)] adduct with 2 equiv. of the potassium salt of 1 affords the dichloro derivative [Zr(eta(2)-3,5-Me(2)Pz)(2)Cl-2](n) (3), while reaction with 4.1 equiv. of 1 in the presence of 2.1 equiv. of NEt3 affords the dichloro pyrazole adduct [Zr(eta(2)-3,5-Me(2)Pz)(2)Cl-2(eta(1)-3,5-Me(2)PzH)(2)] (4). Treatment of [Zr(CH2Ph)(4)] with 2 equiv. of 1 gives the dibenzyl complex [Zr(eta(2)-3,5-Me(2)Pz)(2)(CH2Ph)(2)](5) via alkane elimination. Compound 4 presents fluxional behaviour in CDCl3 solution, which was studied and quantified by variable-temperature proton NMR experiments. All compounds were characterised by routine analyses and the molecular structures of 4 and 5 were established by single-crystal X-ray diffraction studies. The performance of precursors 3 and 5 was evaluated in ethylene polymerisation upon activation with MAO. (c) 2007 Elsevier Ltd. All rights reserved.