(η**(5)-cyclopentadienyl)[2-[η**(6)-2-(pyrrolidin-1-yl)phenyl]phenol]iron(II) hexafluoridophosphate | 89308-47-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: (η**(5)-cyclopentadienyl)[2-[η**(6)-2-(pyrrolidin-1-yl)phenyl]phenol]iron(II) hexafluoridophosphate
• 英文别名: cyclopenta-1,3-diene;iron(2+);2-(2-pyrrolidin-1-ylphenyl)phenol;hexafluorophosphate
• CAS: 89308-47-4
• 化学式: C₂₁H₂₂FeNO*F₆P
• 分子量: 505.223
• InChiKey: QDBWGEHYIRKJQS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.44
• 重原子数：
  31
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  23.5
• 氢给体数：
  1
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  四氢吡咯 、 (η6-dibenzofuran)-η5-cyclopentadienyliron hexafluorophosphate 以 not given 为溶剂， 生成 (η**(5)-cyclopentadienyl)[2-[η**(6)-2-(pyrrolidin-1-yl)phenyl]phenol]iron(II) hexafluoridophosphate
  参考文献：
  名称：

  [η⁶-1-Chloro-2-(pyrrolidin-1-yl)benzene](η⁵-cyclopentadienyl)iron(II) hexafluoridophosphate and (η⁵-cyclopentadienyl){2-[η⁶-2-(pyrrolidin-1-yl)phenyl]phenol}iron(II) hexafluoridophosphate

  摘要：

  In the complex salt [eta(6)-1-chloro-2-(pyrrolidin-1-yl)benzene](eta(5)-cyclopentadienyl)iron(II) hexafluoridophosphate, [Fe(C5H5)(C10H12ClN)]PF6, (I), the complexed cyclopentadienyl and benzene rings are almost parallel, with a dihedral angle between their planes of 2.3 (3)degrees. In a related complex salt, (eta 5-cyclopentadienyl){2-[eta(6)-2-(pyrrolidin-1-yl) phenyl]phenol}iron(II) hexafluoridophosphate, [Fe(C5H5)(C16H17NO)]PF6, (II), the analogous angle is 5.4 (1)degrees. In both complexes, the aromatic C atom bound to the pyrrolidine N atom is located out of the plane defined by the remaining five ring C atoms. The dihedral angles between the plane of these five ring atoms and a plane defined by the N-bound aromatic C atom and two neighboring C atoms are 9.7 (8) and 5.6 (2)degrees for (I) and (II), respectively.

  DOI：

  10.1107/s0108270111049407

文献信息

• Ring opening reactions of some η6-heterocycle-η5-cyclopentadienyliron hexafluorophosphates
  作者：C.C. Lee、A. Piórko、B.R. Steele、U.S. Gill、R.G. Sutherland

  DOI：10.1016/s0022-328x(00)99207-6

  日期：1983.11

  site of an O heteroatom. For example, such a reaction with the cyclopentadienyliron complex of dibenzofuran or dibenzodioxin gave, respectively, the cyclopentadienyliron complex of o-N-pyrrolidinyl-o′-hydroxybiphenyl or o-N-pyrrolidinyl-o′-hydroxydiphenyl ether. No ring cleavage was observed at the site of a S or NH as the heteroatom; for example, no reaction took place when the cyclopentadienyliron complex

  已经研究了与亲核试剂反应后与杂环戊二烯基铁络合的杂环配体的开环。所研究的配体包括与芴在C（9）处具有O，S或NH的那些或与在C（9）或C（9）和C（9）处与O，S或NH再次与9,10-二氢蒽有关的那些。 10）职位。用吡咯烷作为亲核试剂处理后，发现开环仅发生在O杂原子的位点。例如，与环戊二烯基配合物的二苯并呋喃或二苯并这样的反应，得到分别的环戊二烯基配合物ø - ñ -pyrrolidinyl- Ö '羟基联苯或ø - ñ -pyrrolidinyl- ö′-羟基二苯醚。在作为杂原子的S或NH位点没有观察到环断裂；例如，当用吡咯烷处理二苯并噻吩或咔唑的环戊二烯基铁配合物时，没有反应发生。讨论了基于络合环向亲核芳族取代的活化形成开环产物的机理。