tris(3,5-dimethyl-1-pyrazolyl)methanechromium(III) trichloride | 288583-12-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: tris(3,5-dimethyl-1-pyrazolyl)methanechromium(III) trichloride
• 英文别名: [CrCl3(tris(3,5-dimethylpyrazol-1-yl)methane)]；1-[Bis(3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethylpyrazole;trichlorochromium
• CAS: 288583-12-0
• 化学式: C₁₆H₂₂Cl₃CrN₆
• 分子量: 456.746
• InChiKey: NSFGJJZGBLYIQU-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  4.75
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  53.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  tris(3,5-dimethyl-1-pyrazolyl)methanechromium(III) trichloride 、 三甲基铝 以 not given 为溶剂， 以79%的产率得到
  参考文献：
  名称：

  Crystallographic Revelation of the Role of AlMe₃ (in MAO) in Cr [NNN] Pyrazolyl Catalyzed Ethylene Trimerization

  摘要：

  A series of Cr-Al intermetallic complexes, viz. [(PZ'3CH)(2)Cr-2(II)(mu-Cl)(2)](2)(+)center dot 2[(Me2XAl)(mu-Cl)(Me2XAl)](-) (X = Me/Cl), PZ'(3CHCrMeCl)-Me-III(mu-Cl)(AlMe2X) (X = Me/Cl), and PZ'2CHCH2(mu-N)CH2(mu-Ph)(CrCl)-Cl-III(mu-Cl)AlMe2, have been isolated from the reactions of CrCl3(NNN) (NNN = tridentate pyrazolyl ligand) with neat AlMe3 or commercial MAO solutions. The products generally show high activity and selectivity in ethylene trimerization. Crystallographic analysis has provided structural evidence for Cr(III) reduction by residual AlMe3 in a mixture containing the "real" activator (MAO) as well as other tran, formations: viz., adduct formation, methylation, cationization, halide abstraction, N-H deprotonation, and C-H cleavage of an unactivated arene.

  DOI：

  10.1021/om9002347
• 作为产物：
  描述：

  trichlorotris(tetrahydrofuran)chromium(III) 、 三(3,5-二甲基-1-吡唑基)甲烷 以 四氢呋喃 为溶剂， 以93%的产率得到tris(3,5-dimethyl-1-pyrazolyl)methanechromium(III) trichloride
  参考文献：
  名称：

  三（吡唑基）甲烷-铬（III）络合物作为乙烯聚合的高活性催化剂

  摘要：

  复杂的CrCl 3（THF）3与三（吡唑基）甲烷配体HC（Pz）3，HC（3,5-Me 2 Pz）3及其取代的衍生物RC（Pz）3（R = Me，CH THF中的2 OH，CH 2 OSO 2 Me）导致形成[RC（Pz）3 CrCl 3 ]和[RC（3,5-Me 2 Pz）3 CrCl 3类型的中性络合物]。与甲基铝氧烷（MAO）反应后，这些络合物在乙烯的聚合反应中具有活性。配体的甲烷中心碳原子上的取代基对聚合行为有一定影响。在乙烯聚合反应中，该化合物比类似的铬络合物具有更高的活性。

  DOI：

  10.1016/j.molcata.2006.06.048

文献信息

• Tris(pyrazolyl)methane–chromium(III) complexes as highly active catalysts for ethylene polymerization
  作者：Ivan García-Orozco、Raúl Quijada、Karen Vera、Mauricio Valderrama

  DOI：10.1016/j.molcata.2006.06.048

  日期：2006.12

  Reaction of complex CrCl3(THF)3 with the tris(pyrazolyl)methane ligands, HC(Pz)3, HC(3,5-Me2Pz)3 and their substituted derivatives RC(Pz)3 (R = Me, CH2OH, CH2OSO2Me) in THF lead to the formation of neutral complexes of the types [RC(Pz)3CrCl3] and [RC(3,5-Me2Pz)3CrCl3]. After reaction with methylalumoxane (MAO) these complexes are active in the polymerization of ethylene. The substituent on the methane

  复杂的CrCl 3（THF）3与三（吡唑基）甲烷配体HC（Pz）3，HC（3,5-Me 2 Pz）3及其取代的衍生物RC（Pz）3（R = Me，CH THF中的2 OH，CH 2 OSO 2 Me）导致形成[RC（Pz）3 CrCl 3 ]和[RC（3,5-Me 2 Pz）3 CrCl 3类型的中性络合物]。与甲基铝氧烷（MAO）反应后，这些络合物在乙烯的聚合反应中具有活性。配体的甲烷中心碳原子上的取代基对聚合行为有一定影响。在乙烯聚合反应中，该化合物比类似的铬络合物具有更高的活性。
• Crystallographic Revelation of the Role of AlMe₃ (in MAO) in Cr [NNN] Pyrazolyl Catalyzed Ethylene Trimerization
  作者：Jun Zhang、Aifang Li、T. S. Andy Hor

  DOI：10.1021/om9002347

  日期：2009.5.25

  A series of Cr-Al intermetallic complexes, viz. [(PZ'3CH)(2)Cr-2(II)(mu-Cl)(2)](2)(+)center dot 2[(Me2XAl)(mu-Cl)(Me2XAl)](-) (X = Me/Cl), PZ'(3CHCrMeCl)-Me-III(mu-Cl)(AlMe2X) (X = Me/Cl), and PZ'2CHCH2(mu-N)CH2(mu-Ph)(CrCl)-Cl-III(mu-Cl)AlMe2, have been isolated from the reactions of CrCl3(NNN) (NNN = tridentate pyrazolyl ligand) with neat AlMe3 or commercial MAO solutions. The products generally show high activity and selectivity in ethylene trimerization. Crystallographic analysis has provided structural evidence for Cr(III) reduction by residual AlMe3 in a mixture containing the "real" activator (MAO) as well as other tran, formations: viz., adduct formation, methylation, cationization, halide abstraction, N-H deprotonation, and C-H cleavage of an unactivated arene.