5-bromocyclopenta-1,3-diene;1-(3,4-diethylcyclopenta-1,4-dien-1-yl)ethanone;iron(2+) | 163726-84-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 5-bromocyclopenta-1,3-diene;1-(3,4-diethylcyclopenta-1,4-dien-1-yl)ethanone;iron(2+)
• CAS: 163726-84-9
• 化学式: C₁₆H₁₉BrFeO
• 分子量: 363.077
• InChiKey: NUBCBDHYEJUWQY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  19
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  17.1
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1',2'-diethyl-1-bromoferrocene 、 乙酰氯 在 AlCl₃ 、 Na₂S₂O₃ 、 H₂O 作用下， 以 二氯甲烷 、 水 为溶剂， 以40%的产率得到
  参考文献：
  名称：

  混合价二茂铁鎓：阳离子-阴离子相互作用对分子内电子转移速率的明显影响

  摘要：

  Relatively minor perturbations caused by the cation-anion interactions in 1',2',3',1''',2''',3''' hexaethylbiferrocenium triiodide (1) and 1',2',4',1''',2''', 4'''-hexaethylbiferrocenium triiodide (2) have pronounced effects on the electronic structure and the rate of intramolecular electron transfer. The X-ray structure of 1 has been determined at 298 K: P2(1)/c, a = 9.433(3) Angstrom, b = 18.591(3) Angstrom, c = 10.425(3) Angstrom. beta = 110.24(2)degrees, Z = 2, D-calcd = 1.779 g cm(-3), R(F) = 0.037, and R(wF) - 0.035. The isomeric 2 crystallizes in the monoclinic space group P2(1)/n with two molecules in a unit cell with dimensions a = 12.214(9) Angstrom, b = 11.516(10) Angstrom, c = 12.222(7) Angstrom. beta = 103.36(5)degrees; R(F) = 0.055, and R(wF) = 0.055. The neutral compound 1',2',3',1''',2''',3'''-hexaethylbiferrocene crystallizes in the triclinic space group P1 with one molecule in a unit cell with dimensions a = 7.999(1) Angstrom, b = 8.981(3) Angstrom, c = 11.222(2) Angstrom. alpha = 112.08(2)degrees, beta = 76.47(1)degrees, gamma = 113.80(2)degrees; R(F) = 0.027, and R(wF) = 0.032. The variable-temperature Fe-57 Mossbauer data indicate that 1 is delocalized on the Mossbauer time scale in the solid state above 170 K. However, the electron-transfer rate in 2 is localized on the Mossbauer time scale at 300 K (electron-transfer rate

  DOI：

  10.1021/om00004a034