[(1,4,8,11-tetraazabicyclo[6.6.2]hexadecane(-2H))ZrCl(N(Si(CH3)3)2)] | 833485-96-4

• 英文名称: [(1,4,8,11-tetraazabicyclo[6.6.2]hexadecane(-2H))ZrCl(N(Si(CH3)3)2)]
• CAS: 833485-96-4
• 化学式: C₁₈H₄₂ClN₅Si₂Zr
• 分子量: 511.413
• InChiKey: NDCJRABMBHQTFD-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  1,4,8,11-四氮杂双环[6.6.2]十六烷 以 四氢呋喃 、 甲苯 为溶剂， 生成 [(1,4,8,11-tetraazabicyclo[6.6.2]hexadecane(-2H))ZrCl(N(Si(CH3)3)2)]
  参考文献：
  名称：

  Zirconium Complexes of a Cross-Bridged Cyclam

  摘要：

  The acid-base reaction of tetrabenzylzirconium with 1,4,8,11-tetraazabicyclo[6.6.2]-hexadecane (H-2(CBC), 1) produces (CBC)Zr(CH2Ph)(2), 2. Similarly, reaction of 2 with phenols yields (CBC)Zr(CH2Ph)(O-2,6-C6H3Bu2t), 3, and (CBC)Zr(O-2,6-C6H3Me2)(2), 5. Prolonged heating of 3 leads to the metalated product (CBC)Zr[kappa(2)(C,O)-OC6H3(6-Bu-t)(2-CMe2CH2)], 4. Reaction of ZrCl2[N(SiMe3)(2)](2) with H-2(CBC) leads to (CBC)ZrCl2, 6, which subsequently affords (CBC)Zr(X)(Y) by salt metathesis (7, X = Cl, Y = N(SiMe3)2; 8, X = Y = CH3; 9, X = Y = CH2Si(CH3)(3)). Compounds 3 and 7 show restricted rotation about the Zr-O and Zr-N bonds, respectively, on the NMR time scale. For 3, the energy of activation for this process was determined to be 69 +/- 1 kJ/mol. Neither 6 nor 8 shows ethylene polymerization activity when treated with 500 equiv of MAO. Reaction of 6 with 2 equiv of n-BuLi in the presence of excess diphenylacetylene leads to the zirconacyclopentadiene 10, (CBC)Zr(C4Ph4). The structures of 5, 9, and 10 have been determined by X-ray crystallography, and all three display distorted octahedral geometry.

  DOI：

  10.1021/om049469j