aquabis(pyrazol-1-yl)methane(acetato)palladium(II) triflate | 1239487-93-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机磺酸及其衍生物
• 英文名称: aquabis(pyrazol-1-yl)methane(acetato)palladium(II) triflate
• CAS: 1239487-93-4
• 化学式: CF₃O₃S*C₉H₁₃N₄O₃Pd
• 分子量: 480.718
• InChiKey: VPJSPYVWJXSCAR-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：
  None
• 氢给体数：
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• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  三氟甲磺酸 、 bis(pyrazol-1-yl)methanebis(acetato)palladium(II) 、 水 以 甲醇 为溶剂， 生成 aquabis(pyrazol-1-yl)methane(acetato)palladium(II) triflate
  参考文献：
  名称：

  Spectroscopic and computational studies on a new Pd(II)-bis(pyrazol-1-yl)methane aqua-complex

  摘要：

  By reacting a stoichiometric amount of BPM or Me2BPM (BPM = bis(pyrazol-1-yl)methane, Me2BPM = bis(3,5-dimethylpyrazol-1-yl)methane) with Pd(OAc)(2) (OAc = acetate) in CH2Cl2, the new neutral complexes [Pd(OAc)(2)(BPM)] (1) and (Pd(OAc)(2)(Me2BPM)1(1(Me)) were isolated and characterized by NMR and IR spectroscopy. Acidolysis of one Pd-OAc bond of compound 1 by using aqueous perchloric acid in methanol led to the formation of the stable cationic aqua-complex [Pd(OAc)(H2O)(BPM)](ClO4) (2-ClO4). The [Pd(OAc)(H2O)(BPM)](+) cation was obtained also by reacting 1 with trifluoromethanesulfonic acid. NMR studies on inter- and intra-molecular hydrogen bonding of the aqua-ligand have been carried out and the data obtained have been interpreted on the basis of the results of DFT calculations. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2010.05.002