| 69627-28-7

• CAS: 69627-28-7
• 化学式: BF₄*C₁₁H₉FeO₄
• 分子量: 347.842
• InChiKey: CZYATAGABQAURE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  以 二氯甲烷-D2 为溶剂， 生成 、 Fe(CCCO2Me)(CO)2(η-C5H5)
  参考文献：
  名称：

  Synthesis and Electrochemistry of Iron-Pyrylium Complexes

  摘要：

  The syntheses and characterization of three cationic iron-pyrylium complexes (2(+), [2-OMe-3-Fp-5,6-Ph2(C5HO)] (+); 3(+), [2-OMe-3-Fp-6-Ph(C5H2O)](+); 4(+), [2-OMe-3-Fp'-6-Ph (C5H2O)] (+))that result from the sequential addition of methyl propiolate and PhC=CR (R = Ph, H) to FpBF(4) (Fp = eta(5)-C5H5(CO)(2)Fe) or Fp'PF6 (Fp' = eta(5)-(C5H4Me)(CO)(2)Fe) are presented. The initially formed cationic Fp-methyl propiolate complex is shown to convert into a complicated mixture that includes the corresponding vinylidene and alkynyl complexes. The iron-pyrylium complexes have been characterized by H-1 NMR and IR spectroscopy, elemental analysis, FAB-MS, electrochemical, and fiber-optic-IR and ESR spectroelectrochemical techniques. These metal-pyrylium complexes undergo electron transfer at the pyrylium ring rather than at the metal center. The subsequent chemistry of the neutral species 2(.), 3(.), and 4(.) is strongly influenced by the nature of the substituents on the ring. The sterically protected complex 2+ undergoes chemically and electrochemically reversible reductions. The complexes 3+ and 4+ undergo dimerization reactions after reduction presumably through the 4-position of the pyrylium ring.

  DOI：

  10.1021/om0343420
• 作为产物：
  描述：

  Fp-FBF3 、 丙炔酸甲酯 以 二氯甲烷-D2 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and Electrochemistry of Iron-Pyrylium Complexes

  摘要：

  The syntheses and characterization of three cationic iron-pyrylium complexes (2(+), [2-OMe-3-Fp-5,6-Ph2(C5HO)] (+); 3(+), [2-OMe-3-Fp-6-Ph(C5H2O)](+); 4(+), [2-OMe-3-Fp'-6-Ph (C5H2O)] (+))that result from the sequential addition of methyl propiolate and PhC=CR (R = Ph, H) to FpBF(4) (Fp = eta(5)-C5H5(CO)(2)Fe) or Fp'PF6 (Fp' = eta(5)-(C5H4Me)(CO)(2)Fe) are presented. The initially formed cationic Fp-methyl propiolate complex is shown to convert into a complicated mixture that includes the corresponding vinylidene and alkynyl complexes. The iron-pyrylium complexes have been characterized by H-1 NMR and IR spectroscopy, elemental analysis, FAB-MS, electrochemical, and fiber-optic-IR and ESR spectroelectrochemical techniques. These metal-pyrylium complexes undergo electron transfer at the pyrylium ring rather than at the metal center. The subsequent chemistry of the neutral species 2(.), 3(.), and 4(.) is strongly influenced by the nature of the substituents on the ring. The sterically protected complex 2+ undergoes chemically and electrochemically reversible reductions. The complexes 3+ and 4+ undergo dimerization reactions after reduction presumably through the 4-position of the pyrylium ring.

  DOI：

  10.1021/om0343420