PhP(CH2CH2-η(5)-C5H4)2ZrSO4 | 928154-68-1

• 英文名称: PhP(CH2CH2-η(5)-C5H4)2ZrSO4
• 英文别名: (bcep)ZrSO4
• CAS: 928154-68-1
• 化学式: C₂₀H₂₁O₄PSZr
• 分子量: 479.648
• InChiKey: HKSMAYJBUAAZTR-UHFFFAOYSA-L

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：

  PhP(CH2CH2-η(5)-C5H4)2ZrCl2 、 sodium sulfate 在 HCl 作用下， 以 水 为溶剂， 以87%的产率得到PhP(CH2CH2-η(5)-C5H4)2ZrSO4
  参考文献：
  名称：

  Aqueous chemistry of the five-coordinate zirconocene dichloride PhP(CH2CH2–η5-C5H4)2ZrCl2: X-ray structure of the sulfato complex PhP(CH2CH2–η5-C5H4)2Zr(η2-SO4)

  摘要：

  ES-MS of dilute solutions of (bcep)ZrCl2 (1) (beep = PhP(CH2CH2-eta(5)-C5H4)(2)) in acetonitrile-water indicates the presence of three species in solution: [(bcep)Zr(H2O)(2)](2+) (2), [{(bcep)Zr(mu-OH)}(2)](2+) (3), and the singly deprotonated form of dimer 3, [{(bcep)Zr}(2)(mu-O)-(mu-OH)](+) (4). In aqueous solutions, reactivity studies investigated largely by P-31 NMR spectroscopy support the presence of 2, 3 and 4. One equivalent of fluoride was found to react immediately with 2, but slowly with 3 and 4, to give the monofluoro complex [(bcep)ZrF](+) which was isolated as the BPh4- salt. Addition of aqueous sodium sulphate gave insoluble crystals of the sulfato complex (bcep)Zr(SO4) which was characterised by X-ray crystallography. Addition of acids HX (X = Br, NO3, HSO4, HCO3) to aqueous solutions of 1 gave species observed by ES-MS corresponding to [(bcep)ZrX](+). (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2006.06.031