tricarbonyl{1-4-η-5-(phenylthio)-3-(methoxycarbonyl)cyclohepta-1,3-diene}iron | 137203-87-3

• 英文名称: tricarbonyl{1-4-η-5-(phenylthio)-3-(methoxycarbonyl)cyclohepta-1,3-diene}iron
• CAS: 137203-87-3
• 化学式: C₁₈H₁₆FeO₅S
• 分子量: 400.235
• InChiKey: HQNPHNQZNBKAGS-XCYGSCDUSA-N

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：

  tricarbonyl(3-methoxycarbonylcycloheptadienyl)iron hexafluorophosphate 、 sodium thiophenolate 以 四氢呋喃 为溶剂， 以88%的产率得到tricarbonyl{1-4-η-5-(phenylthio)-3-(methoxycarbonyl)cyclohepta-1,3-diene}iron
  参考文献：
  名称：

  环庚二烯甲酸甲酯和甲基环庚二烯的三羰基铁配合物的制备和反应

  摘要：

  The preparation and reactions with nucleophiles of tricarbonyl[1-(methoxycarbonyl)cycloheptadienylium]iron hexafluorophosphate (7) and tricarbonyl[3-(methoxycarbonyl)cycloheptadienylium]iron hexafluorophosphate (12) were studied. Unusual regioselectivity was observed for the addition of dimethyl malonate enolate to these complexes, viz., exclusively C(2) addition to 7 and predominantly C(2) addition to 12, giving enediyl complexes. Replacement of CO ligand with triphenylphosphine does not affect this regioselectivity. Attempts to rationalize these observations using C-13 NMR spectroscopy and extended Huckel calculations met with limited success. The preparation and reactions of tricarbonyl(1-methylcycloheptadienylium)iron hexafluorophosphate (31) are described. Addition of malonate to 31 proceeds with exclusive formation of the substituted cycloheptadiene complex, thus confirming the marked effect of the ester substituent on the reactivity of complexes 7 and 12.

  DOI：

  10.1021/om00037a072