| 646072-52-8

• CAS: 646072-52-8
• 化学式: C₁₅H₁₃O₃Re
• 分子量: 427.473
• InChiKey: YHTIVOPMIALXTQ-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

• 作为产物：
  描述：

  Li[π-Cp(CO)2ReCO(C6H5)] 、 碘甲烷 以 乙醚 为溶剂， 生成
  参考文献：
  名称：

  A ketone complex by alkylation of an acyl anion. Synthesis, crystal structure and spectroscopic characterization of [Cp(CO)2Re{OC(Me)Ph}]

  摘要：

  Reaction of Li[Cp(CO)(2)Re(COPh)] (1) with CF3SO3Me afforded, besides the expected carbene complex [Cp(CO)(2)Re=C(OMe)(Ph)] (2) and the alkyl-acyl derivative [Cp(CO)(2)Re(Me)(COPh)] (3), a third structural isomer [Cp(CO)(2)Re{OC(Me)Ph}] (4), which contains an acetophenone molecule coordinated to the metal center. The X-ray analysis showed that in solid acetophenone is bound to 'CpRe(CO)(2)' exclusively through an oxygen sigma-donor interaction, while in solution an equilibrium between sigma-bound (eta(1)) and pi-bound (eta(2)) forms occurs, as judged by IR data and H-1 and C-13 variable temperature NMR spectra (pi/sigma ratio 2.87 at 183 K and 1.16 at 263 K in CD2Cl2, DeltaH(o) = -4.5 U mol(-1) for the sigmadouble left right arrowpi reaction, E-a 58(1) kJ mol(-1)). In solvents different from Et2O (n-hexane, THF, acetone) and with alkylating agent different from CF3SO3Me (MeI, Me3OBF4) the formation of 4 was negligible. It has been demonstrated that 4 does not originate by acetophenone reductive elimination from 3. No evidence of the involvement of radicals has been obtained. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(02)01520-7