[zirconium(chloride)(κ5-cyclopentadienyl)2(κ2,N,N'-(Ni-Pr)2CN(4-tBuC6H4))] | 1378942-81-4

• 英文名称: [zirconium(chloride)(κ5-cyclopentadienyl)2(κ2,N,N'-(Ni-Pr)2CN(4-tBuC6H4))]
• CAS: 1378942-81-4
• 化学式: C₂₇H₃₇N₃Zr
• 分子量: 494.835
• InChiKey: KWQKHBDATFNAST-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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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：

  2-(4-tert-butylphenyl)-1,3-diisopropylguanidine 、 二氯二茂锆 在 n-BuLi 作用下， 以 乙醚 、 甲苯 为溶剂， 以78%的产率得到[zirconium(chloride)(κ5-cyclopentadienyl)2(κ2,N,N'-(Ni-Pr)2CN(4-tBuC6H4))]
  参考文献：
  名称：

  New zirconium and zirconocene guanidinate complexes

  摘要：

  The guanidines (HNi-Pr)(2)C=NAr (Ar = 4-t-BuC6H4 1, 4-BrC6H4 2 and 2,4,6-Me3C6H2 3) have been used in the synthesis of the lithium salts [Li{i-PrN(HNiPr)C=NAr}(THF)](2) 4-6 and [Li-2{(Ni-Pr)(2)C=NAr}] 7-9. Complexes [Zr{k(2), N,N'-(Ni-Pr)(NAr)CNH(i-Pr)}(2)Cl-2] (Ar = 4-t-BuC6H4 10, 4-BrC6H4 11, 2,4,6-Me3C6H2 12), which contain an asymmetrical monoanionic guanidinate ligand coordinated to the zirconium atom, were obtained by protonolysis of 1-3 in the presence of NEt3 or by a metathesis reaction of 4-6 with ZrCl4. The zirconocene complexes [Zr(eta(5)-C5H5)(2){k(2), N,N'-(Ni-Pr)(NAr)CNH(i-Pr)}Cl] (Ar - 4-t-BuC6H4 13, 4-BrC6H4 14, 2,4,6-Me3C6H2 15) and [Zr(eta(5)-C5H5)(2){k(2), N,N'-(Ni-Pr)(2)C=NAr}] (Ar 4-t-BuC6H4 16, 4-BrC6H4 17, 2,4,6-Me3C6H2 18) were synthesized by metathesis reactions of the corresponding lithium salts and Zr(eta(5)-C5H5)(2)Cl-2. Complexes 16-18 exhibit dynamic behavior in solution and this was studied by variable-temperature NMR experiments. The molecular structures of 4 and 10 were determined by single-crystal X-ray diffraction. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2012.03.023